7-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-benzimidazole-2-thione

C12H10ClN3S2 — CID 113458951

IUPAC7-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1ncc(Cn2c(=S)[nH]c3c(Cl)cccc32)s1
InChIInChI=1S/C12H10ClN3S2/c1-7-14-5-8(18-7)6-16-10-4-2-3-9(13)11(10)15-12(16)17/h2-5H,6H2,1H3,(H,15,17)
InChIKeyHDKCCOZXRIEKEW-UHFFFAOYSA-N
MW295.82 g/mol
LogP4.17
Rot. Bonds2

About 7-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-benzimidazole-2-thione

7-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 113458951) has the molecular formula C12H10ClN3S2 and a molecular weight of 295.82 g/mol. Its IUPAC name is 7-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID113458951
Molecular FormulaC12H10ClN3S2
Molecular Weight295.82 g/mol
Exact Mass295.00
IUPAC Name7-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1ncc(Cn2c(=S)[nH]c3c(Cl)cccc32)s1
InChIInChI=1S/C12H10ClN3S2/c1-7-14-5-8(18-7)6-16-10-4-2-3-9(13)11(10)15-12(16)17/h2-5H,6H2,1H3,(H,15,17)
InChIKeyHDKCCOZXRIEKEW-UHFFFAOYSA-N
XLogP4.17
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.82
LogP ≤ 54.17
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

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
7-chloro-3-(1,3-thiazol-2-ylmethyl)-1H-benzimidazole-2-thione
CID 104836355
3-benzyl-7-chloro-1H-benzimidazole-2-thione
CID 104836133
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
4-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-imidazole-2-thione
CID 81335426
5-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
CID 104837870
7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
CID 104836128
7-chloro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 104836162
7-chloro-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione
CID 113458929

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 7-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-benzimidazole-2-thione (CID 113458951) is 7-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 7-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-benzimidazole-2-thione is Cc1ncc(Cn2c(=S)[nH]c3c(Cl)cccc32)s1.
What is the InChIKey of 7-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is HDKCCOZXRIEKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3S2/c1-7-14-5-8(18-7)6-16-10-4-2-3-9(13)11(10)15-12(16)17/h2-5H,6H2,1H3,(H,15,17).
What are the key properties of 7-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-benzimidazole-2-thione?
7-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 295.82 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 113458951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).