7-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione

C13H12ClN3S2 — CID 106034441

IUPAC7-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1nc(CCn2c(=S)[nH]c3c(Cl)cccc32)cs1
InChIInChI=1S/C13H12ClN3S2/c1-8-15-9(7-19-8)5-6-17-11-4-2-3-10(14)12(11)16-13(17)18/h2-4,7H,5-6H2,1H3,(H,16,18)
InChIKeyWKCBYMLRNMJKMX-UHFFFAOYSA-N
MW309.85 g/mol
LogP4.36
Rot. Bonds3

About 7-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione

7-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 106034441) has the molecular formula C13H12ClN3S2 and a molecular weight of 309.85 g/mol. Its IUPAC name is 7-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID106034441
Molecular FormulaC13H12ClN3S2
Molecular Weight309.85 g/mol
Exact Mass309.02
IUPAC Name7-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1nc(CCn2c(=S)[nH]c3c(Cl)cccc32)cs1
InChIInChI=1S/C13H12ClN3S2/c1-8-15-9(7-19-8)5-6-17-11-4-2-3-10(14)12(11)16-13(17)18/h2-4,7H,5-6H2,1H3,(H,16,18)
InChIKeyWKCBYMLRNMJKMX-UHFFFAOYSA-N
XLogP4.36
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.85
LogP ≤ 54.36
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

4-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034436
5-bromo-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034382
5-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034332
7-chloro-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione
CID 113458929
6-fluoro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034326
7-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-benzimidazole-2-thione
CID 113458951
7-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 104836614
7-chloro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 104836162
1-ethyl-3-methyl-6-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-4H-imidazo[4,5-d]pyrazole-5-thione
CID 106034360
7-chloro-3-hexyl-1H-benzimidazole-2-thione
CID 104836501
7-chloro-3-(1,3-thiazol-2-ylmethyl)-1H-benzimidazole-2-thione
CID 104836355
3-benzyl-7-chloro-1H-benzimidazole-2-thione
CID 104836133

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 7-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione (CID 106034441) is 7-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 7-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione is Cc1nc(CCn2c(=S)[nH]c3c(Cl)cccc32)cs1.
What is the InChIKey of 7-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is WKCBYMLRNMJKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S2/c1-8-15-9(7-19-8)5-6-17-11-4-2-3-10(14)12(11)16-13(17)18/h2-4,7H,5-6H2,1H3,(H,16,18).
What are the key properties of 7-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione?
7-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 309.85 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 106034441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).