5-amino-3-chloro-2-(3-methylsulfanylanilino)benzoic acid

C14H13ClN2O2S — CID 107192597

IUPAC5-amino-3-chloro-2-(3-methylsulfanylanilino)benzoic acid
SMILESCSc1cccc(Nc2c(Cl)cc(N)cc2C(=O)O)c1
InChIInChI=1S/C14H13ClN2O2S/c1-20-10-4-2-3-9(7-10)17-13-11(14(18)19)5-8(16)6-12(13)15/h2-7,17H,16H2,1H3,(H,18,19)
InChIKeyBSJGAIJXUBQUOB-UHFFFAOYSA-N
MW308.79 g/mol
LogP4.09
Rot. Bonds4

About 5-amino-3-chloro-2-(3-methylsulfanylanilino)benzoic acid

5-amino-3-chloro-2-(3-methylsulfanylanilino)benzoic acid (PubChem CID 107192597) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(3-methylsulfanylanilino)benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(3-methylsulfanylanilino)benzoic acid
PubChem CID107192597
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name5-amino-3-chloro-2-(3-methylsulfanylanilino)benzoic acid
SMILESCSc1cccc(Nc2c(Cl)cc(N)cc2C(=O)O)c1
InChIInChI=1S/C14H13ClN2O2S/c1-20-10-4-2-3-9(7-10)17-13-11(14(18)19)5-8(16)6-12(13)15/h2-7,17H,16H2,1H3,(H,18,19)
InChIKeyBSJGAIJXUBQUOB-UHFFFAOYSA-N
XLogP4.09
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-chloro-2-(2,6-dimethylanilino)benzoic acid
CID 107193367
5-amino-3-chloro-2-(pyridin-3-ylamino)benzoic acid
CID 107192541
5-amino-2-(3-bromo-4-methylanilino)-3-chlorobenzoic acid
CID 107195858
5-amino-3-chloro-2-(2,3-dimethylanilino)benzoic acid
CID 107193418
5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoic acid
CID 107193296
2-amino-3-chloro-N-(3-methylsulfanylphenyl)benzamide
CID 115539942
ethyl 5-amino-2-(3-bromoanilino)-3-chlorobenzoate
CID 107193208
methyl 5-amino-3-chloro-2-(3-cyanoanilino)benzoate
CID 107193190
5-amino-3-chloro-2-(2-cyano-3-methylanilino)benzoic acid
CID 107800499
4-(3-methylsulfanylanilino)pyridine-3-carboxylic acid
CID 81232442
5-amino-3-chloro-2-(2-methoxy-5-methylanilino)benzoic acid
CID 107192996
5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoic acid
CID 107194297

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(3-methylsulfanylanilino)benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(3-methylsulfanylanilino)benzoic acid (CID 107192597) is 5-amino-3-chloro-2-(3-methylsulfanylanilino)benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(3-methylsulfanylanilino)benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(3-methylsulfanylanilino)benzoic acid is CSc1cccc(Nc2c(Cl)cc(N)cc2C(=O)O)c1.
What is the InChIKey of 5-amino-3-chloro-2-(3-methylsulfanylanilino)benzoic acid?
The InChIKey is BSJGAIJXUBQUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-20-10-4-2-3-9(7-10)17-13-11(14(18)19)5-8(16)6-12(13)15/h2-7,17H,16H2,1H3,(H,18,19).
What are the key properties of 5-amino-3-chloro-2-(3-methylsulfanylanilino)benzoic acid?
5-amino-3-chloro-2-(3-methylsulfanylanilino)benzoic acid has a molecular weight of 308.79 g/mol, XLogP of 4.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(3-methylsulfanylanilino)benzoic acid is sourced from PubChem (CID 107192597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).