methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-chloro-1H-benzimidazole-5-carboxylate

C17H14ClN3O3S — CID 155520381

IUPACmethyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-chloro-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(SCC(=O)Nc3ccccc3)[nH]c2cc1Cl
InChIInChI=1S/C17H14ClN3O3S/c1-24-16(23)11-7-13-14(8-12(11)18)21-17(20-13)25-9-15(22)19-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,19,22)(H,20,21)
InChIKeyNNELLDRDWQAOAY-UHFFFAOYSA-N
MW375.84 g/mol
LogP3.73
Rot. Bonds5

About methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-chloro-1H-benzimidazole-5-carboxylate

methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-chloro-1H-benzimidazole-5-carboxylate (PubChem CID 155520381) has the molecular formula C17H14ClN3O3S and a molecular weight of 375.84 g/mol. Its IUPAC name is methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-chloro-1H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-chloro-1H-benzimidazole-5-carboxylate
PubChem CID155520381
Molecular FormulaC17H14ClN3O3S
Molecular Weight375.84 g/mol
Exact Mass375.04
IUPAC Namemethyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-chloro-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2nc(SCC(=O)Nc3ccccc3)[nH]c2cc1Cl
InChIInChI=1S/C17H14ClN3O3S/c1-24-16(23)11-7-13-14(8-12(11)18)21-17(20-13)25-9-15(22)19-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,19,22)(H,20,21)
InChIKeyNNELLDRDWQAOAY-UHFFFAOYSA-N
XLogP3.73
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.84
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-chloro-1H-benzimidazole-5-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-chloro-1H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-chloro-1H-benzimidazole-5-carboxylate (CID 155520381) is methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-chloro-1H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-chloro-1H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-chloro-1H-benzimidazole-5-carboxylate is COC(=O)c1cc2nc(SCC(=O)Nc3ccccc3)[nH]c2cc1Cl.
What is the InChIKey of methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-chloro-1H-benzimidazole-5-carboxylate?
The InChIKey is NNELLDRDWQAOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3S/c1-24-16(23)11-7-13-14(8-12(11)18)21-17(20-13)25-9-15(22)19-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,19,22)(H,20,21).
What are the key properties of methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-chloro-1H-benzimidazole-5-carboxylate?
methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-chloro-1H-benzimidazole-5-carboxylate has a molecular weight of 375.84 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-anilino-2-oxoethyl)sulfanyl-6-chloro-1H-benzimidazole-5-carboxylate is sourced from PubChem (CID 155520381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).