5-cyano-2-[[2-(2-hydroxy-4-phenyl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid

C22H15N3O4S — CID 142865147

IUPAC5-cyano-2-[[2-(2-hydroxy-4-phenyl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid
SMILES[H]/N=C(\C(=O)Nc1ccc(C#N)cc1C(=O)O)c1cc(S)c(-c2ccccc2)cc1O
InChIInChI=1S/C22H15N3O4S/c23-11-12-6-7-17(15(8-12)22(28)29)25-21(27)20(24)16-10-19(30)14(9-18(16)26)13-4-2-1-3-5-13/h1-10,24,26,30H,(H,25,27)(H,28,29)/b24-20-
InChIKeyZIGPMXWXQSYEMD-GFMRDNFCSA-N
MW417.45 g/mol
LogP3.92
Rot. Bonds5

About 5-cyano-2-[[2-(2-hydroxy-4-phenyl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid

5-cyano-2-[[2-(2-hydroxy-4-phenyl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid (PubChem CID 142865147) has the molecular formula C22H15N3O4S and a molecular weight of 417.45 g/mol. Its IUPAC name is 5-cyano-2-[[2-(2-hydroxy-4-phenyl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid.

Molecular Properties

Compound Name5-cyano-2-[[2-(2-hydroxy-4-phenyl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid
PubChem CID142865147
Molecular FormulaC22H15N3O4S
Molecular Weight417.45 g/mol
Exact Mass417.08
IUPAC Name5-cyano-2-[[2-(2-hydroxy-4-phenyl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid
SMILES[H]/N=C(\C(=O)Nc1ccc(C#N)cc1C(=O)O)c1cc(S)c(-c2ccccc2)cc1O
InChIInChI=1S/C22H15N3O4S/c23-11-12-6-7-17(15(8-12)22(28)29)25-21(27)20(24)16-10-19(30)14(9-18(16)26)13-4-2-1-3-5-13/h1-10,24,26,30H,(H,25,27)(H,28,29)/b24-20-
InChIKeyZIGPMXWXQSYEMD-GFMRDNFCSA-N
XLogP3.92
TPSA134.27 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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-(2-methoxyphenyl)-5-sulfanylphenyl]-2-iminoacetyl]amino]benzoic acid
CID 142865450
2-[[2-[4-acetamido-2-hydroxy-5-[2-(trifluoromethyl)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865192
2-[[2-[5-aminosulfanyl-2-hydroxy-4-[4-(methoxycarbonylamino)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865342
2-[[2-(4-acetamido-2-hydroxy-5-pyridazin-3-ylphenyl)-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865289
5-cyano-2-[[2-[2-hydroxy-4-[methoxycarbonyl(methyl)amino]-5-(2-methylphenyl)phenyl]-2-iminoacetyl]amino]benzoic acid
CID 142865247
2-[[2-[5-acetyl-2-hydroxy-4-[4-(methoxycarbonylamino)-2-(trifluoromethyl)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865070
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
N-[3-[2-cyano-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]phenyl]acetamide;5-cyano-2-(methylamino)benzoic acid
CID 142865493
2-[[2-[4-(benzylsulfonylamino)-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-but-3-en-1-ynylbenzoic acid
CID 142865308
5-cyano-2-(methylamino)benzoic acid;2-(2-hydroxy-4-methoxyphenyl)-2-iminoacetaldehyde
CID 142865284

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-[[2-(2-hydroxy-4-phenyl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid?
The IUPAC name of 5-cyano-2-[[2-(2-hydroxy-4-phenyl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid (CID 142865147) is 5-cyano-2-[[2-(2-hydroxy-4-phenyl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid.
What is the SMILES notation for 5-cyano-2-[[2-(2-hydroxy-4-phenyl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid?
The canonical SMILES for 5-cyano-2-[[2-(2-hydroxy-4-phenyl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid is [H]/N=C(\C(=O)Nc1ccc(C#N)cc1C(=O)O)c1cc(S)c(-c2ccccc2)cc1O.
What is the InChIKey of 5-cyano-2-[[2-(2-hydroxy-4-phenyl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid?
The InChIKey is ZIGPMXWXQSYEMD-GFMRDNFCSA-N. The full InChI is InChI=1S/C22H15N3O4S/c23-11-12-6-7-17(15(8-12)22(28)29)25-21(27)20(24)16-10-19(30)14(9-18(16)26)13-4-2-1-3-5-13/h1-10,24,26,30H,(H,25,27)(H,28,29)/b24-20-.
What are the key properties of 5-cyano-2-[[2-(2-hydroxy-4-phenyl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid?
5-cyano-2-[[2-(2-hydroxy-4-phenyl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid has a molecular weight of 417.45 g/mol, XLogP of 3.92, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-[[2-(2-hydroxy-4-phenyl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid is sourced from PubChem (CID 142865147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).