S-[1-(2-chlorobenzoyl)benzimidazol-2-yl] 2-chlorobenzenecarbothioate

C21H12Cl2N2O2S — CID 23877965

IUPACS-[1-(2-chlorobenzoyl)benzimidazol-2-yl] 2-chlorobenzenecarbothioate
SMILESO=C(Sc1nc2ccccc2n1C(=O)c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C21H12Cl2N2O2S/c22-15-9-3-1-7-13(15)19(26)25-18-12-6-5-11-17(18)24-21(25)28-20(27)14-8-2-4-10-16(14)23/h1-12H
InChIKeyHXCVDKZCPWIPRF-UHFFFAOYSA-N
MW427.31 g/mol
LogP5.96
Rot. Bonds3

About S-[1-(2-chlorobenzoyl)benzimidazol-2-yl] 2-chlorobenzenecarbothioate

S-[1-(2-chlorobenzoyl)benzimidazol-2-yl] 2-chlorobenzenecarbothioate (PubChem CID 23877965) has the molecular formula C21H12Cl2N2O2S and a molecular weight of 427.31 g/mol. Its IUPAC name is S-[1-(2-chlorobenzoyl)benzimidazol-2-yl] 2-chlorobenzenecarbothioate.

Molecular Properties

Compound NameS-[1-(2-chlorobenzoyl)benzimidazol-2-yl] 2-chlorobenzenecarbothioate
PubChem CID23877965
Molecular FormulaC21H12Cl2N2O2S
Molecular Weight427.31 g/mol
Exact Mass426.00
IUPAC NameS-[1-(2-chlorobenzoyl)benzimidazol-2-yl] 2-chlorobenzenecarbothioate
SMILESO=C(Sc1nc2ccccc2n1C(=O)c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C21H12Cl2N2O2S/c22-15-9-3-1-7-13(15)19(26)25-18-12-6-5-11-17(18)24-21(25)28-20(27)14-8-2-4-10-16(14)23/h1-12H
InChIKeyHXCVDKZCPWIPRF-UHFFFAOYSA-N
XLogP5.96
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.31
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[1-(2-chlorobenzoyl)benzimidazol-2-yl] 2-chlorobenzenecarbothioate 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-chlorophenyl)-(2-methylbenzimidazol-1-yl)methanone
CID 791264
(2-ethylsulfanylbenzimidazol-1-yl)-naphthalen-1-ylmethanone
CID 880169
2-methylsulfanylbenzimidazole-1-carboxamide
CID 67564137
(2-chlorophenyl)-(3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-1-yl)methanone
CID 66504683
(2-aminobenzimidazol-1-yl)-(4-chlorophenyl)methanone
CID 1088433
2-aminobenzimidazole-1-carboxylic acid
CID 20537592
(2-bromophenyl)-(2-methylbenzimidazol-1-yl)methanone
CID 791448
(2-chlorophenyl)-(2-phenylindol-1-yl)methanone
CID 146166145
N'-[1-(2-chlorophenyl)ethenyl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetohydrazide
CID 7005933
N-[1-(2-chlorophenyl)ethylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 3819255
2-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]benzamide
CID 17007407
methyl 2-methylsulfanylbenzimidazole-1-carboxylate
CID 595855

Frequently Asked Questions

What is the IUPAC name of S-[1-(2-chlorobenzoyl)benzimidazol-2-yl] 2-chlorobenzenecarbothioate?
The IUPAC name of S-[1-(2-chlorobenzoyl)benzimidazol-2-yl] 2-chlorobenzenecarbothioate (CID 23877965) is S-[1-(2-chlorobenzoyl)benzimidazol-2-yl] 2-chlorobenzenecarbothioate.
What is the SMILES notation for S-[1-(2-chlorobenzoyl)benzimidazol-2-yl] 2-chlorobenzenecarbothioate?
The canonical SMILES for S-[1-(2-chlorobenzoyl)benzimidazol-2-yl] 2-chlorobenzenecarbothioate is O=C(Sc1nc2ccccc2n1C(=O)c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of S-[1-(2-chlorobenzoyl)benzimidazol-2-yl] 2-chlorobenzenecarbothioate?
The InChIKey is HXCVDKZCPWIPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N2O2S/c22-15-9-3-1-7-13(15)19(26)25-18-12-6-5-11-17(18)24-21(25)28-20(27)14-8-2-4-10-16(14)23/h1-12H.
What are the key properties of S-[1-(2-chlorobenzoyl)benzimidazol-2-yl] 2-chlorobenzenecarbothioate?
S-[1-(2-chlorobenzoyl)benzimidazol-2-yl] 2-chlorobenzenecarbothioate has a molecular weight of 427.31 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2-chlorobenzoyl)benzimidazol-2-yl] 2-chlorobenzenecarbothioate is sourced from PubChem (CID 23877965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).