2-[[2-[5-aminosulfanyl-2-hydroxy-4-[4-(methoxycarbonylamino)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid

C24H19N5O6S — CID 142865342

IUPAC2-[[2-[5-aminosulfanyl-2-hydroxy-4-[4-(methoxycarbonylamino)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
SMILES[H]/N=C(\C(=O)Nc1ccc(C#N)cc1C(=O)O)c1cc(SN)c(-c2ccc(NC(=O)OC)cc2)cc1O
InChIInChI=1S/C24H19N5O6S/c1-35-24(34)28-14-5-3-13(4-6-14)15-9-19(30)17(10-20(15)36-27)21(26)22(31)29-18-7-2-12(11-25)8-16(18)23(32)33/h2-10,26,30H,27H2,1H3,(H,28,34)(H,29,31)(H,32,33)/b26-21-
InChIKeyIDXORSHHHWFGPC-QLYXXIJNSA-N
MW505.51 g/mol
LogP3.78
Rot. Bonds7

About 2-[[2-[5-aminosulfanyl-2-hydroxy-4-[4-(methoxycarbonylamino)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid

2-[[2-[5-aminosulfanyl-2-hydroxy-4-[4-(methoxycarbonylamino)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid (PubChem CID 142865342) has the molecular formula C24H19N5O6S and a molecular weight of 505.51 g/mol. Its IUPAC name is 2-[[2-[5-aminosulfanyl-2-hydroxy-4-[4-(methoxycarbonylamino)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid.

Molecular Properties

Compound Name2-[[2-[5-aminosulfanyl-2-hydroxy-4-[4-(methoxycarbonylamino)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
PubChem CID142865342
Molecular FormulaC24H19N5O6S
Molecular Weight505.51 g/mol
Exact Mass505.11
IUPAC Name2-[[2-[5-aminosulfanyl-2-hydroxy-4-[4-(methoxycarbonylamino)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
SMILES[H]/N=C(\C(=O)Nc1ccc(C#N)cc1C(=O)O)c1cc(SN)c(-c2ccc(NC(=O)OC)cc2)cc1O
InChIInChI=1S/C24H19N5O6S/c1-35-24(34)28-14-5-3-13(4-6-14)15-9-19(30)17(10-20(15)36-27)21(26)22(31)29-18-7-2-12(11-25)8-16(18)23(32)33/h2-10,26,30H,27H2,1H3,(H,28,34)(H,29,31)(H,32,33)/b26-21-
InChIKeyIDXORSHHHWFGPC-QLYXXIJNSA-N
XLogP3.78
TPSA198.62 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.51
LogP ≤ 53.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[2-[5-aminosulfanyl-2-hydroxy-4-[4-(methoxycarbonylamino)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid with MolForge

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Related Compounds

2-[[2-[5-acetyl-2-hydroxy-4-[4-(methoxycarbonylamino)-2-(trifluoromethyl)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865070
5-cyano-2-[[2-(2-hydroxy-4-phenyl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid
CID 142865147
5-cyano-2-[[2-[2-hydroxy-4-(2-methoxyphenyl)-5-sulfanylphenyl]-2-iminoacetyl]amino]benzoic acid
CID 142865450
5-cyano-2-[[2-(2-hydroxy-4-pyridin-3-yl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid;ethanamine
CID 142865048
5-cyano-2-[[2-[2-hydroxy-4-[methoxycarbonyl(methyl)amino]-5-(2-methylphenyl)phenyl]-2-iminoacetyl]amino]benzoic acid
CID 142865247
2-[[2-(4-acetamido-2-hydroxy-5-pyridazin-3-ylphenyl)-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865289
2-[[2-[4-acetamido-2-hydroxy-5-[2-(trifluoromethyl)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865192
2-[[2-[4-[bis(2-hydroxyethyl)sulfamoyl]-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865107
2-[[2-[4-[4-[acetyl(methyl)amino]-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(methylcarbamoyl)phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865083
5-cyano-2-(methylamino)benzoic acid;methyl N-[4-[2-carbamoyl-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]-3-(trifluoromethyl)phenyl]carbamate
CID 142865136
5-cyano-2-(methylamino)benzoic acid;2-(2-hydroxy-4-methoxyphenyl)-2-iminoacetaldehyde
CID 142865284
5-cyano-2-[[(2E,4E)-5-hydroxy-2-methylhepta-2,4,6-trienoyl]amino]benzoic acid
CID 142866057

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-aminosulfanyl-2-hydroxy-4-[4-(methoxycarbonylamino)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid?
The IUPAC name of 2-[[2-[5-aminosulfanyl-2-hydroxy-4-[4-(methoxycarbonylamino)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid (CID 142865342) is 2-[[2-[5-aminosulfanyl-2-hydroxy-4-[4-(methoxycarbonylamino)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid.
What is the SMILES notation for 2-[[2-[5-aminosulfanyl-2-hydroxy-4-[4-(methoxycarbonylamino)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid?
The canonical SMILES for 2-[[2-[5-aminosulfanyl-2-hydroxy-4-[4-(methoxycarbonylamino)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid is [H]/N=C(\C(=O)Nc1ccc(C#N)cc1C(=O)O)c1cc(SN)c(-c2ccc(NC(=O)OC)cc2)cc1O.
What is the InChIKey of 2-[[2-[5-aminosulfanyl-2-hydroxy-4-[4-(methoxycarbonylamino)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid?
The InChIKey is IDXORSHHHWFGPC-QLYXXIJNSA-N. The full InChI is InChI=1S/C24H19N5O6S/c1-35-24(34)28-14-5-3-13(4-6-14)15-9-19(30)17(10-20(15)36-27)21(26)22(31)29-18-7-2-12(11-25)8-16(18)23(32)33/h2-10,26,30H,27H2,1H3,(H,28,34)(H,29,31)(H,32,33)/b26-21-.
What are the key properties of 2-[[2-[5-aminosulfanyl-2-hydroxy-4-[4-(methoxycarbonylamino)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid?
2-[[2-[5-aminosulfanyl-2-hydroxy-4-[4-(methoxycarbonylamino)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid has a molecular weight of 505.51 g/mol, XLogP of 3.78, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-aminosulfanyl-2-hydroxy-4-[4-(methoxycarbonylamino)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid is sourced from PubChem (CID 142865342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).