2-(2-amino-3-chloroanilino)-5-benzylsulfanyl-1H-benzimidazole-4-carboxylic acid

C21H17ClN4O2S — CID 89028954

IUPAC2-(2-amino-3-chloroanilino)-5-benzylsulfanyl-1H-benzimidazole-4-carboxylic acid
SMILESNc1c(Cl)cccc1Nc1nc2c(C(=O)O)c(SCc3ccccc3)ccc2[nH]1
InChIInChI=1S/C21H17ClN4O2S/c22-13-7-4-8-14(18(13)23)24-21-25-15-9-10-16(17(20(27)28)19(15)26-21)29-11-12-5-2-1-3-6-12/h1-10H,11,23H2,(H,27,28)(H2,24,25,26)
InChIKeyCEXJEXHAMWNLFL-UHFFFAOYSA-N
MW424.91 g/mol
LogP5.53
Rot. Bonds6

About 2-(2-amino-3-chloroanilino)-5-benzylsulfanyl-1H-benzimidazole-4-carboxylic acid

2-(2-amino-3-chloroanilino)-5-benzylsulfanyl-1H-benzimidazole-4-carboxylic acid (PubChem CID 89028954) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is 2-(2-amino-3-chloroanilino)-5-benzylsulfanyl-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-amino-3-chloroanilino)-5-benzylsulfanyl-1H-benzimidazole-4-carboxylic acid
PubChem CID89028954
Molecular FormulaC21H17ClN4O2S
Molecular Weight424.91 g/mol
Exact Mass424.08
IUPAC Name2-(2-amino-3-chloroanilino)-5-benzylsulfanyl-1H-benzimidazole-4-carboxylic acid
SMILESNc1c(Cl)cccc1Nc1nc2c(C(=O)O)c(SCc3ccccc3)ccc2[nH]1
InChIInChI=1S/C21H17ClN4O2S/c22-13-7-4-8-14(18(13)23)24-21-25-15-9-10-16(17(20(27)28)19(15)26-21)29-11-12-5-2-1-3-6-12/h1-10H,11,23H2,(H,27,28)(H2,24,25,26)
InChIKeyCEXJEXHAMWNLFL-UHFFFAOYSA-N
XLogP5.53
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.91
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dichloroanilino)-5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid
CID 59862552
5-benzylsulfonyl-2-(3-chloro-2-methylanilino)-1H-benzimidazole-4-carboxylic acid
CID 70849216
2-(2,3-dichloroanilino)-4-hydroxy-1H-benzimidazole-5-carboxylic acid
CID 11473191
ethyl 2-(2,3-dichloroanilino)-5-fluoro-1H-benzimidazole-4-carboxylate
CID 66910241
2-benzylsulfanyl-6-ethylbenzoic acid
CID 174351010
2-(2-amino-3-chloroanilino)acetic acid
CID 104834433
2-amino-3-benzylsulfanylbenzamide
CID 113333393
(2S)-2-amino-N-(4-chloro-1H-benzimidazol-2-yl)-4-methylpentanamide;hydrochloride
CID 119808417
amino-(2-benzylsulfanyl-1H-benzimidazol-4-yl)methanol
CID 142841934
3-amino-N-(4-chloro-1H-benzimidazol-2-yl)-2-methylbutanamide
CID 120501807
4-[(4-chlorophenyl)methylsulfanyl]-2,6-dimethylpyridine-3-carboxylic acid
CID 114791975
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(2,3-dichlorophenyl)propanamide
CID 135926180

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-chloroanilino)-5-benzylsulfanyl-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-(2-amino-3-chloroanilino)-5-benzylsulfanyl-1H-benzimidazole-4-carboxylic acid (CID 89028954) is 2-(2-amino-3-chloroanilino)-5-benzylsulfanyl-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(2-amino-3-chloroanilino)-5-benzylsulfanyl-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-(2-amino-3-chloroanilino)-5-benzylsulfanyl-1H-benzimidazole-4-carboxylic acid is Nc1c(Cl)cccc1Nc1nc2c(C(=O)O)c(SCc3ccccc3)ccc2[nH]1.
What is the InChIKey of 2-(2-amino-3-chloroanilino)-5-benzylsulfanyl-1H-benzimidazole-4-carboxylic acid?
The InChIKey is CEXJEXHAMWNLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c22-13-7-4-8-14(18(13)23)24-21-25-15-9-10-16(17(20(27)28)19(15)26-21)29-11-12-5-2-1-3-6-12/h1-10H,11,23H2,(H,27,28)(H2,24,25,26).
What are the key properties of 2-(2-amino-3-chloroanilino)-5-benzylsulfanyl-1H-benzimidazole-4-carboxylic acid?
2-(2-amino-3-chloroanilino)-5-benzylsulfanyl-1H-benzimidazole-4-carboxylic acid has a molecular weight of 424.91 g/mol, XLogP of 5.53, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-chloroanilino)-5-benzylsulfanyl-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 89028954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).