5-cyano-2-[[2-(2-hydroxy-4-pyridin-3-yl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid;ethanamine

C23H21N5O4S — CID 142865048

IUPAC5-cyano-2-[[2-(2-hydroxy-4-pyridin-3-yl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid;ethanamine
SMILESCCN.[H]/N=C(\C(=O)Nc1ccc(C#N)cc1C(=O)O)c1cc(S)c(-c2cccnc2)cc1O
InChIInChI=1S/C21H14N4O4S.C2H7N/c22-9-11-3-4-16(14(6-11)21(28)29)25-20(27)19(23)15-8-18(30)13(7-17(15)26)12-2-1-5-24-10-12;1-2-3/h1-8,10,23,26,30H,(H,25,27)(H,28,29);2-3H2,1H3/b23-19-;
InChIKeyOPCYHFXQQIWFJF-PDEWKSAASA-N
MW463.52 g/mol
LogP3.28
Rot. Bonds5

About 5-cyano-2-[[2-(2-hydroxy-4-pyridin-3-yl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid;ethanamine

5-cyano-2-[[2-(2-hydroxy-4-pyridin-3-yl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid;ethanamine (PubChem CID 142865048) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is 5-cyano-2-[[2-(2-hydroxy-4-pyridin-3-yl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid;ethanamine.

Molecular Properties

Compound Name5-cyano-2-[[2-(2-hydroxy-4-pyridin-3-yl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid;ethanamine
PubChem CID142865048
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC Name5-cyano-2-[[2-(2-hydroxy-4-pyridin-3-yl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid;ethanamine
SMILESCCN.[H]/N=C(\C(=O)Nc1ccc(C#N)cc1C(=O)O)c1cc(S)c(-c2cccnc2)cc1O
InChIInChI=1S/C21H14N4O4S.C2H7N/c22-9-11-3-4-16(14(6-11)21(28)29)25-20(27)19(23)15-8-18(30)13(7-17(15)26)12-2-1-5-24-10-12;1-2-3/h1-8,10,23,26,30H,(H,25,27)(H,28,29);2-3H2,1H3/b23-19-;
InChIKeyOPCYHFXQQIWFJF-PDEWKSAASA-N
XLogP3.28
TPSA173.18 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.52
LogP ≤ 53.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-cyano-2-[[2-(2-hydroxy-4-pyridin-3-yl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid;ethanamine with MolForge

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Launch Full Analysis

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-(2-methoxyphenyl)-5-sulfanylphenyl]-2-iminoacetyl]amino]benzoic acid
CID 142865450
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-[5-aminosulfanyl-2-hydroxy-4-[4-(methoxycarbonylamino)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865342
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-[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
N-[3-[2-cyano-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]phenyl]acetamide;5-cyano-2-(methylamino)benzoic acid
CID 142865493
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 5-cyano-2-[[2-(2-hydroxy-4-pyridin-3-yl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid;ethanamine?
The IUPAC name of 5-cyano-2-[[2-(2-hydroxy-4-pyridin-3-yl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid;ethanamine (CID 142865048) is 5-cyano-2-[[2-(2-hydroxy-4-pyridin-3-yl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid;ethanamine.
What is the SMILES notation for 5-cyano-2-[[2-(2-hydroxy-4-pyridin-3-yl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid;ethanamine?
The canonical SMILES for 5-cyano-2-[[2-(2-hydroxy-4-pyridin-3-yl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid;ethanamine is CCN.[H]/N=C(\C(=O)Nc1ccc(C#N)cc1C(=O)O)c1cc(S)c(-c2cccnc2)cc1O.
What is the InChIKey of 5-cyano-2-[[2-(2-hydroxy-4-pyridin-3-yl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid;ethanamine?
The InChIKey is OPCYHFXQQIWFJF-PDEWKSAASA-N. The full InChI is InChI=1S/C21H14N4O4S.C2H7N/c22-9-11-3-4-16(14(6-11)21(28)29)25-20(27)19(23)15-8-18(30)13(7-17(15)26)12-2-1-5-24-10-12;1-2-3/h1-8,10,23,26,30H,(H,25,27)(H,28,29);2-3H2,1H3/b23-19-;.
What are the key properties of 5-cyano-2-[[2-(2-hydroxy-4-pyridin-3-yl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid;ethanamine?
5-cyano-2-[[2-(2-hydroxy-4-pyridin-3-yl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid;ethanamine has a molecular weight of 463.52 g/mol, XLogP of 3.28, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-[[2-(2-hydroxy-4-pyridin-3-yl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid;ethanamine is sourced from PubChem (CID 142865048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).