7-chloro-3-(1,3-thiazol-2-ylmethyl)-1H-benzimidazole-2-thione

C11H8ClN3S2 — CID 104836355

IUPAC7-chloro-3-(1,3-thiazol-2-ylmethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2c(Cl)cccc2n1Cc1nccs1
InChIInChI=1S/C11H8ClN3S2/c12-7-2-1-3-8-10(7)14-11(16)15(8)6-9-13-4-5-17-9/h1-5H,6H2,(H,14,16)
InChIKeyRIRVWLCQHFQHTK-UHFFFAOYSA-N
MW281.79 g/mol
LogP3.86
Rot. Bonds2

About 7-chloro-3-(1,3-thiazol-2-ylmethyl)-1H-benzimidazole-2-thione

7-chloro-3-(1,3-thiazol-2-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 104836355) has the molecular formula C11H8ClN3S2 and a molecular weight of 281.79 g/mol. Its IUPAC name is 7-chloro-3-(1,3-thiazol-2-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-chloro-3-(1,3-thiazol-2-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID104836355
Molecular FormulaC11H8ClN3S2
Molecular Weight281.79 g/mol
Exact Mass280.98
IUPAC Name7-chloro-3-(1,3-thiazol-2-ylmethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2c(Cl)cccc2n1Cc1nccs1
InChIInChI=1S/C11H8ClN3S2/c12-7-2-1-3-8-10(7)14-11(16)15(8)6-9-13-4-5-17-9/h1-5H,6H2,(H,14,16)
InChIKeyRIRVWLCQHFQHTK-UHFFFAOYSA-N
XLogP3.86
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-7-chloro-1H-benzimidazole-2-thione
CID 104836133
7-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-benzimidazole-2-thione
CID 113458951
7-chloro-3-[(5-chlorothiophen-2-yl)methyl]-1H-benzimidazole-2-thione
CID 104836506
7-chloro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 104836587
1-(1,3-thiazol-2-ylmethyl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 79296186
7-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 104836614
7-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034441
7-chloro-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 104836514
7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 104836286
7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
CID 104836128
7-chloro-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-2-thione
CID 104836659
7-chloro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 104836162

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(1,3-thiazol-2-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 7-chloro-3-(1,3-thiazol-2-ylmethyl)-1H-benzimidazole-2-thione (CID 104836355) is 7-chloro-3-(1,3-thiazol-2-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-chloro-3-(1,3-thiazol-2-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 7-chloro-3-(1,3-thiazol-2-ylmethyl)-1H-benzimidazole-2-thione is S=c1[nH]c2c(Cl)cccc2n1Cc1nccs1.
What is the InChIKey of 7-chloro-3-(1,3-thiazol-2-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is RIRVWLCQHFQHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3S2/c12-7-2-1-3-8-10(7)14-11(16)15(8)6-9-13-4-5-17-9/h1-5H,6H2,(H,14,16).
What are the key properties of 7-chloro-3-(1,3-thiazol-2-ylmethyl)-1H-benzimidazole-2-thione?
7-chloro-3-(1,3-thiazol-2-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 281.79 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(1,3-thiazol-2-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 104836355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).