5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxy-3-nitrobenzoic acid

C10H8N4O5S — CID 169362331

IUPAC5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxy-3-nitrobenzoic acid
SMILESCS/C(=N\c1cc(C(=O)O)c(O)c([N+](=O)[O-])c1)NC#N
InChIInChI=1S/C10H8N4O5S/c1-20-10(12-4-11)13-5-2-6(9(16)17)8(15)7(3-5)14(18)19/h2-3,15H,1H3,(H,12,13)(H,16,17)
InChIKeyJKKNQWBLJJNBQI-UHFFFAOYSA-N
MW296.26 g/mol
LogP1.42
Rot. Bonds3

About 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxy-3-nitrobenzoic acid

5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxy-3-nitrobenzoic acid (PubChem CID 169362331) has the molecular formula C10H8N4O5S and a molecular weight of 296.26 g/mol. Its IUPAC name is 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxy-3-nitrobenzoic acid.

Molecular Properties

Compound Name5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxy-3-nitrobenzoic acid
PubChem CID169362331
Molecular FormulaC10H8N4O5S
Molecular Weight296.26 g/mol
Exact Mass296.02
IUPAC Name5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxy-3-nitrobenzoic acid
SMILESCS/C(=N\c1cc(C(=O)O)c(O)c([N+](=O)[O-])c1)NC#N
InChIInChI=1S/C10H8N4O5S/c1-20-10(12-4-11)13-5-2-6(9(16)17)8(15)7(3-5)14(18)19/h2-3,15H,1H3,(H,12,13)(H,16,17)
InChIKeyJKKNQWBLJJNBQI-UHFFFAOYSA-N
XLogP1.42
TPSA148.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate
CID 169360136
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methyl-5-nitrobenzoic acid
CID 169364527
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-ethoxybenzoic acid
CID 169361717
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(diethylamino)benzoic acid
CID 169361128
methyl N'-(5-chloro-2-hydroxy-4-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364576
[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-nitrophenyl]boronic acid
CID 169362828
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-piperidin-1-ylbenzoic acid
CID 169360668
methyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate
CID 169363622
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid
CID 169364808
methyl N'-(5-chloro-2-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364677
methyl N'-(6-bromo-2,3-dimethyl-4-nitrophenyl)-N-cyanocarbamimidothioate
CID 169363341
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid
CID 169360263

Frequently Asked Questions

What is the IUPAC name of 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxy-3-nitrobenzoic acid?
The IUPAC name of 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxy-3-nitrobenzoic acid (CID 169362331) is 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxy-3-nitrobenzoic acid.
What is the SMILES notation for 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxy-3-nitrobenzoic acid?
The canonical SMILES for 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxy-3-nitrobenzoic acid is CS/C(=N\c1cc(C(=O)O)c(O)c([N+](=O)[O-])c1)NC#N.
What is the InChIKey of 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxy-3-nitrobenzoic acid?
The InChIKey is JKKNQWBLJJNBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O5S/c1-20-10(12-4-11)13-5-2-6(9(16)17)8(15)7(3-5)14(18)19/h2-3,15H,1H3,(H,12,13)(H,16,17).
What are the key properties of 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxy-3-nitrobenzoic acid?
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxy-3-nitrobenzoic acid has a molecular weight of 296.26 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxy-3-nitrobenzoic acid is sourced from PubChem (CID 169362331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).