NP-MRD: Showing NP-Card for 4-[6-chloro-3-(chloromethylidene)hex-5-en-1-yl]-2-(hept-6-yn-1-yl)-1,3-thiazole (NP0292918)

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Record Information

Version

2.0

Created at

2022-09-10 00:40:25 UTC

Updated at

2022-09-10 00:40:25 UTC

NP-MRD ID

NP0292918

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[6-chloro-3-(chloromethylidene)hex-5-en-1-yl]-2-(hept-6-yn-1-yl)-1,3-thiazole

Description

4-[6-Chloro-3-(chloromethylidene)hex-5-en-1-yl]-2-(hept-6-yn-1-yl)-1,3-thiazole belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3. Based on a literature review very few articles have been published on 4-[6-chloro-3-(chloromethylidene)hex-5-en-1-yl]-2-(hept-6-yn-1-yl)-1,3-thiazole.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 42  0  0  0  0  0  0  0  0999 V2000
    7.0935    2.1860    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809    1.2962    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2634    0.2176    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883   -0.3036   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -1.4220   -0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843   -0.9619   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    0.1468   -1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895    0.6096   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971    0.1727    0.1573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716    0.7099    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337    0.2523    1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281   -0.8450    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298   -0.5982   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015   -1.2998   -1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6683   -1.0781   -2.6525 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8364    0.4004   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8273    0.1327    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1083   -0.1045    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2382   -0.4159    2.0025 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271    1.7307   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577    1.8495   -1.5188 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8007    2.9731    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5659   -0.5652    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896    0.6692    1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1818   -0.7649   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    0.5034   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293   -2.2187    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048   -1.8222   -1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025   -1.8201   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918   -0.6809    0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -0.2044   -2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    1.0270   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830    1.1458    1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360   -0.1184    2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530   -1.7176    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643   -1.1967    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8009   -2.0479   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738    1.4009   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945    0.4376   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4923    0.1299    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5124   -0.1165   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562    2.3107   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 16 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10 20  2  0
 20 21  1  0
 21  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  3  0
  8  9  2  0
 13 14  2  0
 14 15  1  0
  9 10  1  0
 18 41  1  0
 17 40  1  0
 16 38  1  0
 16 39  1  0
 12 35  1  0
 12 36  1  0
 11 33  1  0
 11 34  1  0
 20 42  1  0
  7 31  1  0
  7 32  1  0
  6 29  1  0
  6 30  1  0
  5 27  1  0
  5 28  1  0
  4 25  1  0
  4 26  1  0
  3 23  1  0
  3 24  1  0
  1 22  1  0
 14 37  1  0
M  END


  Mrv1652309102202402D          

 21 21  0  0  0  0            999 V2000
    1.7344   -3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894   -3.0288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414   -3.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8619   -3.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975   -2.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0180   -2.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5029   -3.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1673   -4.1369    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3535   -1.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1740   -1.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6589   -2.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4794   -2.4570    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6289   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220   -4.1848    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 10 20  2  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292918

> <DATABASE_NAME>
NP-MRD

> <SMILES>
ClC=CCC(CCC1=CSC(CCCCCC#C)=N1)=CCl

> <INCHI_IDENTIFIER>
InChI=1S/C17H21Cl2NS/c1-2-3-4-5-6-9-17-20-16(14-21-17)11-10-15(13-19)8-7-12-18/h1,7,12-14H,3-6,8-11H2

> <INCHI_KEY>
RRELOQVRCVAZDA-UHFFFAOYSA-N

> <FORMULA>
C17H21Cl2NS

> <MOLECULAR_WEIGHT>
342.32

> <EXACT_MASS>
341.0771763

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
37.73269446553983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[6-chloro-3-(chloromethylidene)hex-5-en-1-yl]-2-(hept-6-yn-1-yl)-1,3-thiazole

> <JCHEM_LOGP>
5.751288764333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.214687507655903

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
93.39639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[6-chloro-3-(chloromethylidene)hex-5-en-1-yl]-2-(hept-6-yn-1-yl)-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       3.238  -7.050   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.571  -6.280   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.905  -5.510   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.239  -6.280   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.572  -5.510   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.906  -6.280   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.240  -5.510   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.573  -6.280   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      13.980  -5.654   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      15.011  -6.798   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.542  -6.637   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.169  -5.230   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.700  -5.069   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.605  -6.315   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      18.979  -7.722   0.000  0.00  0.00          Cl+0
HETATM   16  C   UNK     0      19.327  -3.663   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.858  -3.502   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.763  -4.747   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0      23.295  -4.586   0.000  0.00  0.00          Cl+0
HETATM   20  C   UNK     0      14.241  -8.132   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0      12.734  -7.812   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   10   21                                                       
CONECT   21   20    8                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₁Cl₂NS

Average Mass

342.3200 Da

Monoisotopic Mass

341.07718 Da

IUPAC Name

4-[6-chloro-3-(chloromethylidene)hex-5-en-1-yl]-2-(hept-6-yn-1-yl)-1,3-thiazole

Traditional Name

4-[6-chloro-3-(chloromethylidene)hex-5-en-1-yl]-2-(hept-6-yn-1-yl)-1,3-thiazole

CAS Registry Number

Not Available

SMILES

ClC=CCC(CCC1=CSC(CCCCCC#C)=N1)=CCl

InChI Identifier

InChI=1S/C17H21Cl2NS/c1-2-3-4-5-6-9-17-20-16(14-21-17)11-10-15(13-19)8-7-12-18/h1,7,12-14H,3-6,8-11H2

InChI Key

RRELOQVRCVAZDA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

2,4-disubstituted thiazoles

Alternative Parents

Substituents

2,4-disubstituted 1,3-thiazole
Heteroaromatic compound
Acetylide
Azacycle
Chloroalkene
Haloalkene
Vinyl halide
Vinyl chloride
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organochloride
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.75	ChemAxon
pKa (Strongest Basic)	3.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.89 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	93.4 m³·mol⁻¹	ChemAxon
Polarizability	37.73 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163010598

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[6-chloro-3-(chloromethylidene)hex-5-en-1-yl]-2-(hept-6-yn-1-yl)-1,3-thiazole (NP0292918)

MOL for NP0292918 (4-[6-chloro-3-(chloromethylidene)hex-5-en-1-yl]-2-(hept-6-yn-1-yl)-1,3-thiazole)

3D MOL for NP0292918 (4-[6-chloro-3-(chloromethylidene)hex-5-en-1-yl]-2-(hept-6-yn-1-yl)-1,3-thiazole)

3D SDF for NP0292918 (4-[6-chloro-3-(chloromethylidene)hex-5-en-1-yl]-2-(hept-6-yn-1-yl)-1,3-thiazole)

3D-SDF for NP0292918 (4-[6-chloro-3-(chloromethylidene)hex-5-en-1-yl]-2-(hept-6-yn-1-yl)-1,3-thiazole)

PDB for NP0292918 (4-[6-chloro-3-(chloromethylidene)hex-5-en-1-yl]-2-(hept-6-yn-1-yl)-1,3-thiazole)

3D PDB for NP0292918 (4-[6-chloro-3-(chloromethylidene)hex-5-en-1-yl]-2-(hept-6-yn-1-yl)-1,3-thiazole)

SMILES for NP0292918 (4-[6-chloro-3-(chloromethylidene)hex-5-en-1-yl]-2-(hept-6-yn-1-yl)-1,3-thiazole)

INCHI for NP0292918 (4-[6-chloro-3-(chloromethylidene)hex-5-en-1-yl]-2-(hept-6-yn-1-yl)-1,3-thiazole)

Structure for NP0292918 (4-[6-chloro-3-(chloromethylidene)hex-5-en-1-yl]-2-(hept-6-yn-1-yl)-1,3-thiazole)

3D Structure for NP0292918 (4-[6-chloro-3-(chloromethylidene)hex-5-en-1-yl]-2-(hept-6-yn-1-yl)-1,3-thiazole)