2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid

C15H12N2O5S — CID 5298939

IUPAC2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N2O5S/c18-14(16-10-5-7-11(8-6-10)17(21)22)9-23-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,16,18)(H,19,20)
InChIKeyVTQBTSKOFRPKSL-UHFFFAOYSA-N
MW332.34 g/mol
LogP3.02
Rot. Bonds6

About 2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid

2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 5298939) has the molecular formula C15H12N2O5S and a molecular weight of 332.34 g/mol. Its IUPAC name is 2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID5298939
Molecular FormulaC15H12N2O5S
Molecular Weight332.34 g/mol
Exact Mass332.05
IUPAC Name2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N2O5S/c18-14(16-10-5-7-11(8-6-10)17(21)22)9-23-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,16,18)(H,19,20)
InChIKeyVTQBTSKOFRPKSL-UHFFFAOYSA-N
XLogP3.02
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-fluorophenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 7965036
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide
CID 1317844
[2-(4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27066025
5-[[2-(2-carboxyphenyl)sulfanylacetyl]amino]-2-chlorobenzoic acid
CID 5303183
2-[2-hydroxyimino-2-(4-nitrophenyl)ethyl]sulfanylbenzoic acid
CID 2807540
2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid
CID 43519862
2-(4-hydroxyphenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 61032368
N-(4-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3134204
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylbenzoate
CID 7301278
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide
CID 3396330

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid (CID 5298939) is 2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid is O=C(CSc1ccccc1C(=O)O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is VTQBTSKOFRPKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5S/c18-14(16-10-5-7-11(8-6-10)17(21)22)9-23-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,16,18)(H,19,20).
What are the key properties of 2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid?
2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 332.34 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 5298939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).