2-[[3-hydroxy-1-[[2-(methylideneamino)phenyl]sulfanylmethylamino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid

C19H18N4O4S — CID 174004697

IUPAC2-[[3-hydroxy-1-[[2-(methylideneamino)phenyl]sulfanylmethylamino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid
SMILESC=Nc1ccccc1SCNC(=O)C(/N=N/c1ccccc1C(=O)O)=C(C)O
InChIInChI=1S/C19H18N4O4S/c1-12(24)17(23-22-14-8-4-3-7-13(14)19(26)27)18(25)21-11-28-16-10-6-5-9-15(16)20-2/h3-10,24H,2,11H2,1H3,(H,21,25)(H,26,27)/b17-12?,23-22+
InChIKeyOTFAUZIMIDYOGH-LMVJBXDJSA-N
MW398.44 g/mol
LogP4.46
Rot. Bonds8

About 2-[[3-hydroxy-1-[[2-(methylideneamino)phenyl]sulfanylmethylamino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid

2-[[3-hydroxy-1-[[2-(methylideneamino)phenyl]sulfanylmethylamino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid (PubChem CID 174004697) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[[3-hydroxy-1-[[2-(methylideneamino)phenyl]sulfanylmethylamino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-hydroxy-1-[[2-(methylideneamino)phenyl]sulfanylmethylamino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid
PubChem CID174004697
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name2-[[3-hydroxy-1-[[2-(methylideneamino)phenyl]sulfanylmethylamino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid
SMILESC=Nc1ccccc1SCNC(=O)C(/N=N/c1ccccc1C(=O)O)=C(C)O
InChIInChI=1S/C19H18N4O4S/c1-12(24)17(23-22-14-8-4-3-7-13(14)19(26)27)18(25)21-11-28-16-10-6-5-9-15(16)20-2/h3-10,24H,2,11H2,1H3,(H,21,25)(H,26,27)/b17-12?,23-22+
InChIKeyOTFAUZIMIDYOGH-LMVJBXDJSA-N
XLogP4.46
TPSA123.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3,4-dimethylhex-3-ene-2,5-dione;N-methyl-1-[2-(methylideneamino)phenyl]sulfanylmethanamine
CID 143772121
4-(4-carboxyanilino)-3-[(2-carboxyphenyl)diazenyl]-4-oxobut-2-en-2-olate
CID 152777341
(Z)-4-hydroxy-3-[(2-methylsulfanylphenyl)diazenyl]pent-3-en-2-one
CID 137079358
methyl 2-[[(Z)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]diazenyl]benzoate
CID 135515620
2-[[C-acetyl-N-(2-hydroxyanilino)carbonimidoyl]diazenyl]benzoic acid
CID 137207526
2-(2-acetamidoethylsulfanyl)benzoic acid
CID 43241365
[2-[(2-carboxyphenyl)diazenyl]-3-ethoxy-3-oxoprop-1-enylidene]azanide
CID 135796946
2-[[1-imino-3-(4-methylphenyl)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid
CID 176516674
2-[[(E)-N-anilino-C-decylsulfanylcarbonimidoyl]diazenyl]benzoic acid
CID 102243992
2-ethoxy-N-[[2-(methylideneamino)phenyl]sulfanylmethyl]ethanamine
CID 145376091
[2-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]phenyl]arsonic acid
CID 137183643
methyl 2-[(2-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 171145460

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-1-[[2-(methylideneamino)phenyl]sulfanylmethylamino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid?
The IUPAC name of 2-[[3-hydroxy-1-[[2-(methylideneamino)phenyl]sulfanylmethylamino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid (CID 174004697) is 2-[[3-hydroxy-1-[[2-(methylideneamino)phenyl]sulfanylmethylamino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid.
What is the SMILES notation for 2-[[3-hydroxy-1-[[2-(methylideneamino)phenyl]sulfanylmethylamino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid?
The canonical SMILES for 2-[[3-hydroxy-1-[[2-(methylideneamino)phenyl]sulfanylmethylamino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid is C=Nc1ccccc1SCNC(=O)C(/N=N/c1ccccc1C(=O)O)=C(C)O.
What is the InChIKey of 2-[[3-hydroxy-1-[[2-(methylideneamino)phenyl]sulfanylmethylamino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid?
The InChIKey is OTFAUZIMIDYOGH-LMVJBXDJSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-12(24)17(23-22-14-8-4-3-7-13(14)19(26)27)18(25)21-11-28-16-10-6-5-9-15(16)20-2/h3-10,24H,2,11H2,1H3,(H,21,25)(H,26,27)/b17-12?,23-22+.
What are the key properties of 2-[[3-hydroxy-1-[[2-(methylideneamino)phenyl]sulfanylmethylamino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid?
2-[[3-hydroxy-1-[[2-(methylideneamino)phenyl]sulfanylmethylamino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid has a molecular weight of 398.44 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-1-[[2-(methylideneamino)phenyl]sulfanylmethylamino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid is sourced from PubChem (CID 174004697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).