5-[[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoyl]amino]-2-hydroxybenzoic acid

C18H16N4O4S — CID 169363467

IUPAC5-[[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoyl]amino]-2-hydroxybenzoic acid
SMILESCS/C(=N\c1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1C)NC#N
InChIInChI=1S/C18H16N4O4S/c1-10-7-11(3-5-14(10)22-18(27-2)20-9-19)16(24)21-12-4-6-15(23)13(8-12)17(25)26/h3-8,23H,1-2H3,(H,20,22)(H,21,24)(H,25,26)
InChIKeyMELIZHWJXURCQN-UHFFFAOYSA-N
MW384.42 g/mol
LogP3.07
Rot. Bonds4

About 5-[[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoyl]amino]-2-hydroxybenzoic acid

5-[[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoyl]amino]-2-hydroxybenzoic acid (PubChem CID 169363467) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is 5-[[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoyl]amino]-2-hydroxybenzoic acid
PubChem CID169363467
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name5-[[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoyl]amino]-2-hydroxybenzoic acid
SMILESCS/C(=N\c1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1C)NC#N
InChIInChI=1S/C18H16N4O4S/c1-10-7-11(3-5-14(10)22-18(27-2)20-9-19)16(24)21-12-4-6-15(23)13(8-12)17(25)26/h3-8,23H,1-2H3,(H,20,22)(H,21,24)(H,25,26)
InChIKeyMELIZHWJXURCQN-UHFFFAOYSA-N
XLogP3.07
TPSA134.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-5-[[3-methyl-4-(1,2,2-tricyanoethenylamino)benzoyl]amino]benzoic acid
CID 168609446
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid
CID 169364808
2-hydroxy-5-[(3-isocyanato-4-methylbenzoyl)amino]benzoic acid
CID 169354673
methyl N'-(5-acetamido-2-methylphenyl)-N-cyanocarbamimidothioate
CID 169360992
2-hydroxy-5-[(4-methylsulfanylbenzoyl)amino]benzoic acid
CID 43353119
5-[[4-[(4-amino-3-methylbenzoyl)amino]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 3022919
5-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoic acid
CID 169364522
methyl N'-(5-acetyl-2-bromophenyl)-N-cyanocarbamimidothioate
CID 169364492
3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid
CID 169363895
methyl N'-(4-benzamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169362660
2-fluoro-5-[(3-hydroxy-4-methylbenzoyl)amino]benzoic acid
CID 60825323
5-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxybenzoic acid
CID 104850638

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoyl]amino]-2-hydroxybenzoic acid (CID 169363467) is 5-[[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoyl]amino]-2-hydroxybenzoic acid is CS/C(=N\c1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1C)NC#N.
What is the InChIKey of 5-[[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoyl]amino]-2-hydroxybenzoic acid?
The InChIKey is MELIZHWJXURCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-10-7-11(3-5-14(10)22-18(27-2)20-9-19)16(24)21-12-4-6-15(23)13(8-12)17(25)26/h3-8,23H,1-2H3,(H,20,22)(H,21,24)(H,25,26).
What are the key properties of 5-[[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoyl]amino]-2-hydroxybenzoic acid?
5-[[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 384.42 g/mol, XLogP of 3.07, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 169363467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).