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

C23H17N3O5S — CID 142865450

IUPAC5-cyano-2-[[2-[2-hydroxy-4-(2-methoxyphenyl)-5-sulfanylphenyl]-2-iminoacetyl]amino]benzoic acid
SMILES[H]/N=C(\C(=O)Nc1ccc(C#N)cc1C(=O)O)c1cc(S)c(-c2ccccc2OC)cc1O
InChIInChI=1S/C23H17N3O5S/c1-31-19-5-3-2-4-13(19)14-9-18(27)16(10-20(14)32)21(25)22(28)26-17-7-6-12(11-24)8-15(17)23(29)30/h2-10,25,27,32H,1H3,(H,26,28)(H,29,30)/b25-21-
InChIKeyQBLXRXJXOFAYOO-DAFNUICNSA-N
MW447.47 g/mol
LogP3.93
Rot. Bonds6

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

5-cyano-2-[[2-[2-hydroxy-4-(2-methoxyphenyl)-5-sulfanylphenyl]-2-iminoacetyl]amino]benzoic acid (PubChem CID 142865450) has the molecular formula C23H17N3O5S and a molecular weight of 447.47 g/mol. Its IUPAC name is 5-cyano-2-[[2-[2-hydroxy-4-(2-methoxyphenyl)-5-sulfanylphenyl]-2-iminoacetyl]amino]benzoic acid.

Molecular Properties

Compound Name5-cyano-2-[[2-[2-hydroxy-4-(2-methoxyphenyl)-5-sulfanylphenyl]-2-iminoacetyl]amino]benzoic acid
PubChem CID142865450
Molecular FormulaC23H17N3O5S
Molecular Weight447.47 g/mol
Exact Mass447.09
IUPAC Name5-cyano-2-[[2-[2-hydroxy-4-(2-methoxyphenyl)-5-sulfanylphenyl]-2-iminoacetyl]amino]benzoic acid
SMILES[H]/N=C(\C(=O)Nc1ccc(C#N)cc1C(=O)O)c1cc(S)c(-c2ccccc2OC)cc1O
InChIInChI=1S/C23H17N3O5S/c1-31-19-5-3-2-4-13(19)14-9-18(27)16(10-20(14)32)21(25)22(28)26-17-7-6-12(11-24)8-15(17)23(29)30/h2-10,25,27,32H,1H3,(H,26,28)(H,29,30)/b25-21-
InChIKeyQBLXRXJXOFAYOO-DAFNUICNSA-N
XLogP3.93
TPSA143.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-phenyl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid
CID 142865147
5-cyano-2-[[2-[2-hydroxy-4-[methoxycarbonyl(methyl)amino]-5-(2-methylphenyl)phenyl]-2-iminoacetyl]amino]benzoic acid
CID 142865247
5-cyano-2-[[2-(2-hydroxy-4-pyridin-3-yl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid;ethanamine
CID 142865048
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-[5-acetyl-2-hydroxy-4-[4-(methoxycarbonylamino)-2-(trifluoromethyl)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865070
2-[[2-(4-acetamido-2-hydroxy-5-pyridazin-3-ylphenyl)-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865289
2-[[2-[4-[4-[acetyl(methyl)amino]-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(methylcarbamoyl)phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865083
2-[[2-[4-[bis(2-hydroxyethyl)sulfamoyl]-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865107
5-cyano-2-(methylamino)benzoic acid;2-(2-hydroxy-4-methoxyphenyl)-2-iminoacetaldehyde
CID 142865284
2-[[2-[4-(benzylsulfonylamino)-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-but-3-en-1-ynylbenzoic acid
CID 142865308
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 5-cyano-2-[[2-[2-hydroxy-4-(2-methoxyphenyl)-5-sulfanylphenyl]-2-iminoacetyl]amino]benzoic acid?
The IUPAC name of 5-cyano-2-[[2-[2-hydroxy-4-(2-methoxyphenyl)-5-sulfanylphenyl]-2-iminoacetyl]amino]benzoic acid (CID 142865450) is 5-cyano-2-[[2-[2-hydroxy-4-(2-methoxyphenyl)-5-sulfanylphenyl]-2-iminoacetyl]amino]benzoic acid.
What is the SMILES notation for 5-cyano-2-[[2-[2-hydroxy-4-(2-methoxyphenyl)-5-sulfanylphenyl]-2-iminoacetyl]amino]benzoic acid?
The canonical SMILES for 5-cyano-2-[[2-[2-hydroxy-4-(2-methoxyphenyl)-5-sulfanylphenyl]-2-iminoacetyl]amino]benzoic acid is [H]/N=C(\C(=O)Nc1ccc(C#N)cc1C(=O)O)c1cc(S)c(-c2ccccc2OC)cc1O.
What is the InChIKey of 5-cyano-2-[[2-[2-hydroxy-4-(2-methoxyphenyl)-5-sulfanylphenyl]-2-iminoacetyl]amino]benzoic acid?
The InChIKey is QBLXRXJXOFAYOO-DAFNUICNSA-N. The full InChI is InChI=1S/C23H17N3O5S/c1-31-19-5-3-2-4-13(19)14-9-18(27)16(10-20(14)32)21(25)22(28)26-17-7-6-12(11-24)8-15(17)23(29)30/h2-10,25,27,32H,1H3,(H,26,28)(H,29,30)/b25-21-.
What are the key properties of 5-cyano-2-[[2-[2-hydroxy-4-(2-methoxyphenyl)-5-sulfanylphenyl]-2-iminoacetyl]amino]benzoic acid?
5-cyano-2-[[2-[2-hydroxy-4-(2-methoxyphenyl)-5-sulfanylphenyl]-2-iminoacetyl]amino]benzoic acid has a molecular weight of 447.47 g/mol, XLogP of 3.93, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-[[2-[2-hydroxy-4-(2-methoxyphenyl)-5-sulfanylphenyl]-2-iminoacetyl]amino]benzoic acid is sourced from PubChem (CID 142865450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).