3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoyl chloride

C16H12ClN3O2S — CID 135393737

IUPAC3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoyl chloride
SMILESO=C(CSc1nc2ccccc2[nH]1)Nc1cccc(C(=O)Cl)c1
InChIInChI=1S/C16H12ClN3O2S/c17-15(22)10-4-3-5-11(8-10)18-14(21)9-23-16-19-12-6-1-2-7-13(12)20-16/h1-8H,9H2,(H,18,21)(H,19,20)
InChIKeyLVOQWBYQEGSPHJ-UHFFFAOYSA-N
MW345.81 g/mol
LogP3.67
Rot. Bonds5

About 3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoyl chloride

3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoyl chloride (PubChem CID 135393737) has the molecular formula C16H12ClN3O2S and a molecular weight of 345.81 g/mol. Its IUPAC name is 3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoyl chloride.

Molecular Properties

Compound Name3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoyl chloride
PubChem CID135393737
Molecular FormulaC16H12ClN3O2S
Molecular Weight345.81 g/mol
Exact Mass345.03
IUPAC Name3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoyl chloride
SMILESO=C(CSc1nc2ccccc2[nH]1)Nc1cccc(C(=O)Cl)c1
InChIInChI=1S/C16H12ClN3O2S/c17-15(22)10-4-3-5-11(8-10)18-14(21)9-23-16-19-12-6-1-2-7-13(12)20-16/h1-8H,9H2,(H,18,21)(H,19,20)
InChIKeyLVOQWBYQEGSPHJ-UHFFFAOYSA-N
XLogP3.67
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2618184
methyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 17246556
2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4809633
N-(3-acetylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135538320
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-tert-butylphenyl)acetamide
CID 2387242
2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]-N-phenylacetamide
CID 17246536
ethyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 17246559
2-(1H-benzimidazol-2-ylsulfanyl)-N-dibenzofuran-3-ylacetamide
CID 2883797
N-(3-acetylphenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1205153
2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-(2-phenylethenyl)phenyl]acetamide
CID 2881771
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-benzoylphenyl)acetamide
CID 23824405
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-ethoxyphenyl)acetamide
CID 742340

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoyl chloride?
The IUPAC name of 3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoyl chloride (CID 135393737) is 3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoyl chloride.
What is the SMILES notation for 3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoyl chloride?
The canonical SMILES for 3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoyl chloride is O=C(CSc1nc2ccccc2[nH]1)Nc1cccc(C(=O)Cl)c1.
What is the InChIKey of 3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoyl chloride?
The InChIKey is LVOQWBYQEGSPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S/c17-15(22)10-4-3-5-11(8-10)18-14(21)9-23-16-19-12-6-1-2-7-13(12)20-16/h1-8H,9H2,(H,18,21)(H,19,20).
What are the key properties of 3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoyl chloride?
3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoyl chloride has a molecular weight of 345.81 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoyl chloride is sourced from PubChem (CID 135393737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).