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Showing NP-Card for 5-hydroxyindole thiazolidine carboxylate (NP0339859)

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Record Information
Version2.0
Created at2024-09-11 23:54:06 UTC
Updated at2024-09-11 23:54:07 UTC
NP-MRD IDNP0339859
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-hydroxyindole thiazolidine carboxylate
Description Based on a literature review very few articles have been published on 5-hydroxyindole thiazolidine carboxylate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339859 (5-hydroxyindole thiazolidine carboxylate)


  Mrv2104 05272302262D          

 19 21  0  0  0  0            999 V2000
   -3.2867    0.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729   -0.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330    0.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615    1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410    1.6793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185    0.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  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
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
M  END
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3D MOL for NP0339859 (5-hydroxyindole thiazolidine carboxylate)

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3D SDF for NP0339859 (5-hydroxyindole thiazolidine carboxylate)

  Mrv2104 05272302262D          

 19 21  0  0  0  0            999 V2000
   -3.2867    0.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729   -0.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330    0.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615    1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410    1.6793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185    0.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  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
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339859

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C1CSC(CC2=CNC3=CC=C(O)C=C23)N1

> <INCHI_IDENTIFIER>
InChI=1/C13H14N2O3S/c16-8-1-2-10-9(4-8)7(5-14-10)3-12-15-11(6-19-12)13(17)18/h1-2,4-5,11-12,14-16H,3,6H2,(H,17,18)

> <INCHI_KEY>
DFSPELNJAJEWOM-UHFFFAOYNA-N

> <FORMULA>
C13H14N2O3S

> <MOLECULAR_WEIGHT>
278.33

> <EXACT_MASS>
278.072513493

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
27.88370236126474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(5-hydroxy-1H-indol-3-yl)methyl]-1,3-thiazolidine-4-carboxylic acid

> <JCHEM_LOGP>
-0.8352456348723154

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.67111813181727

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5573827630547232

> <JCHEM_PKA_STRONGEST_BASIC>
8.920588737342168

> <JCHEM_POLAR_SURFACE_AREA>
85.35000000000001

> <JCHEM_REFRACTIVITY>
73.20420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(5-hydroxy-1H-indol-3-yl)methyl]-1,3-thiazolidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339859 (5-hydroxyindole thiazolidine carboxylate)
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PDB for NP0339859 (5-hydroxyindole thiazolidine carboxylate)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -6.135   0.841   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.381   1.746   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -6.296  -0.691   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.728   1.467   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.408   2.974   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      -2.876   3.135   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -3.395   0.697   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.198   0.237   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    4                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

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3D PDB for NP0339859 (5-hydroxyindole thiazolidine carboxylate)
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SMILES for NP0339859 (5-hydroxyindole thiazolidine carboxylate)
OC(=O)C1CSC(CC2=CNC3=CC=C(O)C=C23)N1
Download
INCHI for NP0339859 (5-hydroxyindole thiazolidine carboxylate)
InChI=1/C13H14N2O3S/c16-8-1-2-10-9(4-8)7(5-14-10)3-12-15-11(6-19-12)13(17)18/h1-2,4-5,11-12,14-16H,3,6H2,(H,17,18)
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Synonyms
ValueSource
5-Hydroxyindole thiazolidine carboxylic acidGenerator
Chemical FormulaC13H14N2O3S
Average Mass278.3300 Da
Monoisotopic Mass278.07251 Da
IUPAC Name2-[(5-hydroxy-1H-indol-3-yl)methyl]-1,3-thiazolidine-4-carboxylic acid
Traditional Name2-[(5-hydroxy-1H-indol-3-yl)methyl]-1,3-thiazolidine-4-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1CSC(CC2=CNC3=CC=C(O)C=C23)N1
InChI Identifier
InChI=1/C13H14N2O3S/c16-8-1-2-10-9(4-8)7(5-14-10)3-12-15-11(6-19-12)13(17)18/h1-2,4-5,11-12,14-16H,3,6H2,(H,17,18)
InChI KeyDFSPELNJAJEWOM-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
logP-0.84ChemAxon
pKa (Strongest Acidic)1.56ChemAxon
pKa (Strongest Basic)8.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area85.35 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity73.2 m³·mol⁻¹ChemAxon
Polarizability27.88 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available