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Showing NP-Card for (±)-2-(2-Methylpropyl)thiazolidine (NP0335400)

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Record Information
Version2.0
Created at2024-09-11 01:25:58 UTC
Updated at2024-09-11 01:25:59 UTC
NP-MRD IDNP0335400
Secondary Accession NumbersNone
Natural Product Identification
Common Name(±)-2-(2-Methylpropyl)thiazolidine
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335400 ((±)-2-(2-Methylpropyl)thiazolidine)


  Mrv2104 05262303582D          

  9  9  0  0  0  0            999 V2000
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for NP0335400 ((±)-2-(2-Methylpropyl)thiazolidine)

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3D SDF for NP0335400 ((±)-2-(2-Methylpropyl)thiazolidine)

  Mrv2104 05262303582D          

  9  9  0  0  0  0            999 V2000
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335400

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1NCCS1

> <INCHI_IDENTIFIER>
InChI=1/C7H15NS/c1-6(2)5-7-8-3-4-9-7/h6-8H,3-5H2,1-2H3

> <INCHI_KEY>
OLVZVPBWPSBRNF-UHFFFAOYNA-N

> <FORMULA>
C7H15NS

> <MOLECULAR_WEIGHT>
145.26

> <EXACT_MASS>
145.092520661

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.36901098210101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-methylpropyl)-1,3-thiazolidine

> <JCHEM_LOGP>
1.748021578333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.848190083511577

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
43.3615

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-methylpropyl)-1,3-thiazolidine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335400 ((±)-2-(2-Methylpropyl)thiazolidine)
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PDB for NP0335400 ((±)-2-(2-Methylpropyl)thiazolidine)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.727   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0       2.306   1.175   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    4    8                                                       
CONECT    4    3    9                                                       
CONECT    5    6    7                                                       
CONECT    6    1    2    5                                                  
CONECT    7    5    8    9                                                  
CONECT    8    3    7                                                       
CONECT    9    4    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0335400 ((±)-2-(2-Methylpropyl)thiazolidine)
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SMILES for NP0335400 ((±)-2-(2-Methylpropyl)thiazolidine)
CC(C)CC1NCCS1
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INCHI for NP0335400 ((±)-2-(2-Methylpropyl)thiazolidine)
InChI=1/C7H15NS/c1-6(2)5-7-8-3-4-9-7/h6-8H,3-5H2,1-2H3
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SynonymsNot Available
Chemical FormulaC7H15NS
Average Mass145.2600 Da
Monoisotopic Mass145.09252 Da
IUPAC Name2-(2-methylpropyl)-1,3-thiazolidine
Traditional Name2-(2-methylpropyl)-1,3-thiazolidine
CAS Registry NumberNot Available
SMILES
CC(C)CC1NCCS1
InChI Identifier
InChI=1/C7H15NS/c1-6(2)5-7-8-3-4-9-7/h6-8H,3-5H2,1-2H3
InChI KeyOLVZVPBWPSBRNF-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.75ChemAxon
pKa (Strongest Basic)8.85ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.36 m³·mol⁻¹ChemAxon
Polarizability17.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available