5-(4-methylsulfanylanilino)-2-nitrobenzoic acid

C14H12N2O4S — CID 29274474

IUPAC5-(4-methylsulfanylanilino)-2-nitrobenzoic acid
SMILESCSc1ccc(Nc2ccc([N+](=O)[O-])c(C(=O)O)c2)cc1
InChIInChI=1S/C14H12N2O4S/c1-21-11-5-2-9(3-6-11)15-10-4-7-13(16(19)20)12(8-10)14(17)18/h2-8,15H,1H3,(H,17,18)
InChIKeyVDILCBGUZYLJIL-UHFFFAOYSA-N
MW304.33 g/mol
LogP3.76
Rot. Bonds5

About 5-(4-methylsulfanylanilino)-2-nitrobenzoic acid

5-(4-methylsulfanylanilino)-2-nitrobenzoic acid (PubChem CID 29274474) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is 5-(4-methylsulfanylanilino)-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(4-methylsulfanylanilino)-2-nitrobenzoic acid
PubChem CID29274474
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name5-(4-methylsulfanylanilino)-2-nitrobenzoic acid
SMILESCSc1ccc(Nc2ccc([N+](=O)[O-])c(C(=O)O)c2)cc1
InChIInChI=1S/C14H12N2O4S/c1-21-11-5-2-9(3-6-11)15-10-4-7-13(16(19)20)12(8-10)14(17)18/h2-8,15H,1H3,(H,17,18)
InChIKeyVDILCBGUZYLJIL-UHFFFAOYSA-N
XLogP3.76
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 53.76
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'}

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Related Compounds

5-hydroxy-N-(4-methylsulfanylphenyl)-2-nitrobenzamide
CID 102740539
5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-nitrobenzoic acid
CID 107463417
5-(5-bromo-2-methylanilino)-2-nitrobenzoic acid
CID 43806169
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
[5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133272125
5-methylsulfanyl-2-nitrobenzamide
CID 43091237
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
5-(2-hydroxyethylamino)-2-nitrobenzoic acid
CID 60649633
5-(1-hydroxypropan-2-ylamino)-2-nitrobenzoic acid
CID 63265011
2-fluoro-4-(4-methyl-3-nitroanilino)benzoic acid
CID 107793349
3-(3-methylsulfanylanilino)-4-nitrobenzoic acid
CID 82769534
5-(hexan-3-ylamino)-2-nitrobenzoic acid
CID 62119512

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfanylanilino)-2-nitrobenzoic acid?
The IUPAC name of 5-(4-methylsulfanylanilino)-2-nitrobenzoic acid (CID 29274474) is 5-(4-methylsulfanylanilino)-2-nitrobenzoic acid.
What is the SMILES notation for 5-(4-methylsulfanylanilino)-2-nitrobenzoic acid?
The canonical SMILES for 5-(4-methylsulfanylanilino)-2-nitrobenzoic acid is CSc1ccc(Nc2ccc([N+](=O)[O-])c(C(=O)O)c2)cc1.
What is the InChIKey of 5-(4-methylsulfanylanilino)-2-nitrobenzoic acid?
The InChIKey is VDILCBGUZYLJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c1-21-11-5-2-9(3-6-11)15-10-4-7-13(16(19)20)12(8-10)14(17)18/h2-8,15H,1H3,(H,17,18).
What are the key properties of 5-(4-methylsulfanylanilino)-2-nitrobenzoic acid?
5-(4-methylsulfanylanilino)-2-nitrobenzoic acid has a molecular weight of 304.33 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfanylanilino)-2-nitrobenzoic acid is sourced from PubChem (CID 29274474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).