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

C11H8ClN3OS — CID 104836587

IUPAC7-chloro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2c(Cl)cccc2n1Cc1ccon1
InChIInChI=1S/C11H8ClN3OS/c12-8-2-1-3-9-10(8)13-11(17)15(9)6-7-4-5-16-14-7/h1-5H,6H2,(H,13,17)
InChIKeyCOLNJLBWHXHABP-UHFFFAOYSA-N
MW265.73 g/mol
LogP3.39
Rot. Bonds2

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

7-chloro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 104836587) has the molecular formula C11H8ClN3OS and a molecular weight of 265.73 g/mol. Its IUPAC name is 7-chloro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-chloro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID104836587
Molecular FormulaC11H8ClN3OS
Molecular Weight265.73 g/mol
Exact Mass265.01
IUPAC Name7-chloro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2c(Cl)cccc2n1Cc1ccon1
InChIInChI=1S/C11H8ClN3OS/c12-8-2-1-3-9-10(8)13-11(17)15(9)6-7-4-5-16-14-7/h1-5H,6H2,(H,13,17)
InChIKeyCOLNJLBWHXHABP-UHFFFAOYSA-N
XLogP3.39
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.73
LogP ≤ 53.39
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-[(5-chlorothiophen-2-yl)methyl]-1H-benzimidazole-2-thione
CID 104836506
7-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 104836614
7-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1H-benzimidazole-2-thione
CID 113458951
5,7-difluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 113325591
7-chloro-3-(1,3-thiazol-2-ylmethyl)-1H-benzimidazole-2-thione
CID 104836355
7-chloro-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 104836514
6-iodo-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 81178039
6-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 81177160
7-chloro-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 106034441
7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
CID 104836128
7-chloro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 104836162

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 7-chloro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione (CID 104836587) is 7-chloro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-chloro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 7-chloro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione is S=c1[nH]c2c(Cl)cccc2n1Cc1ccon1.
What is the InChIKey of 7-chloro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is COLNJLBWHXHABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3OS/c12-8-2-1-3-9-10(8)13-11(17)15(9)6-7-4-5-16-14-7/h1-5H,6H2,(H,13,17).
What are the key properties of 7-chloro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione?
7-chloro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 265.73 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 104836587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).