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Showing NP-Card for n-(2-oxothiolan-3-yl)propanimidic acid (NP0200493)

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Record Information
Version2.0
Created at2022-09-04 19:21:05 UTC
Updated at2022-09-04 19:21:05 UTC
NP-MRD IDNP0200493
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-(2-oxothiolan-3-yl)propanimidic acid
DescriptionSCHEMBL8353498 belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on SCHEMBL8353498.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0200493 (n-(2-oxothiolan-3-yl)propanimidic acid)


  Mrv1652309042221212D          

 11 11  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   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
    1.2352    0.6294    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
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
Download

3D MOL for NP0200493 (n-(2-oxothiolan-3-yl)propanimidic acid)

     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.6595    1.1627    0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189   -0.1679    0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933   -0.3822   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418   -0.4357   -1.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631   -0.5125   -0.4353 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161   -0.4737    0.7112 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2219   -1.1320    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015   -0.2446   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    1.3975    0.0105 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399    0.9180    1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158    1.5821    1.9055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1488    1.8280    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209    1.6011    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082    0.9842    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781   -0.2757    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840   -0.9933    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787    0.2383   -2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437   -1.0834    1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659   -2.0898   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345   -1.2177    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   -0.2860   -1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653   -0.4175   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  6 18  1  1
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
M  END
Download

3D SDF for NP0200493 (n-(2-oxothiolan-3-yl)propanimidic acid)


  Mrv1652309042221212D          

 11 11  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   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
    1.2352    0.6294    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
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0200493

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(O)=NC1CCSC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO2S/c1-2-6(9)8-5-3-4-11-7(5)10/h5H,2-4H2,1H3,(H,8,9)

> <INCHI_KEY>
BAXRWZGFHHYVQE-UHFFFAOYSA-N

> <FORMULA>
C7H11NO2S

> <MOLECULAR_WEIGHT>
173.23

> <EXACT_MASS>
173.051049772

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.662944893558965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-oxothiolan-3-yl)propanimidic acid

> <JCHEM_LOGP>
1.0886477019999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.731391790676001

> <JCHEM_PKA_STRONGEST_BASIC>
1.8350173420809148

> <JCHEM_POLAR_SURFACE_AREA>
49.660000000000004

> <JCHEM_REFRACTIVITY>
44.35150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-oxothiolan-3-yl)propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0200493 (n-(2-oxothiolan-3-yl)propanimidic acid)

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PDB for NP0200493 (n-(2-oxothiolan-3-yl)propanimidic acid)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.608   3.620   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       1.060   3.620   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       0.290  -0.290   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    6   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0200493 (n-(2-oxothiolan-3-yl)propanimidic acid)
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SMILES for NP0200493 (n-(2-oxothiolan-3-yl)propanimidic acid)
CCC(O)=NC1CCSC1=O
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INCHI for NP0200493 (n-(2-oxothiolan-3-yl)propanimidic acid)
InChI=1S/C7H11NO2S/c1-2-6(9)8-5-3-4-11-7(5)10/h5H,2-4H2,1H3,(H,8,9)
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H11NO2S
Average Mass173.2300 Da
Monoisotopic Mass173.05105 Da
IUPAC NameN-(2-oxothiolan-3-yl)propanimidic acid
Traditional NameN-(2-oxothiolan-3-yl)propanimidic acid
CAS Registry NumberNot Available
SMILES
CCC(O)=NC1CCSC1=O
InChI Identifier
InChI=1S/C7H11NO2S/c1-2-6(9)8-5-3-4-11-7(5)10/h5H,2-4H2,1H3,(H,8,9)
InChI KeyBAXRWZGFHHYVQE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentN-acyl-alpha amino acids and derivatives  
Alternative Parents
Substituents
  • N-acyl-alpha amino acid or derivatives
    • 

  • Carbothioic s-lactone
    • 

  • Thiolane
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Thiocarboxylic acid ester
    • 

  • Thiolactone
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • Organoheterocyclic compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP1.09ChemAxon
pKa (Strongest Acidic)5.73ChemAxon
pKa (Strongest Basic)1.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.66 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.35 m³·mol⁻¹ChemAxon
Polarizability17.66 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID19560121  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23522246  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]