4-(3H-benzimidazol-5-yl)-2-(bromomethyl)-1,3-thiazole

C11H8BrN3S — CID 116970345

IUPAC4-(3H-benzimidazol-5-yl)-2-(bromomethyl)-1,3-thiazole
SMILESBrCc1nc(-c2ccc3nc[nH]c3c2)cs1
InChIInChI=1S/C11H8BrN3S/c12-4-11-15-10(5-16-11)7-1-2-8-9(3-7)14-6-13-8/h1-3,5-6H,4H2,(H,13,14)
InChIKeyIWKUGIKHVCFZDQ-UHFFFAOYSA-N
MW294.18 g/mol
LogP3.58
Rot. Bonds2

About 4-(3H-benzimidazol-5-yl)-2-(bromomethyl)-1,3-thiazole

4-(3H-benzimidazol-5-yl)-2-(bromomethyl)-1,3-thiazole (PubChem CID 116970345) has the molecular formula C11H8BrN3S and a molecular weight of 294.18 g/mol. Its IUPAC name is 4-(3H-benzimidazol-5-yl)-2-(bromomethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(3H-benzimidazol-5-yl)-2-(bromomethyl)-1,3-thiazole
PubChem CID116970345
Molecular FormulaC11H8BrN3S
Molecular Weight294.18 g/mol
Exact Mass292.96
IUPAC Name4-(3H-benzimidazol-5-yl)-2-(bromomethyl)-1,3-thiazole
SMILESBrCc1nc(-c2ccc3nc[nH]c3c2)cs1
InChIInChI=1S/C11H8BrN3S/c12-4-11-15-10(5-16-11)7-1-2-8-9(3-7)14-6-13-8/h1-3,5-6H,4H2,(H,13,14)
InChIKeyIWKUGIKHVCFZDQ-UHFFFAOYSA-N
XLogP3.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3H-benzimidazol-5-yl)-1,3-thiazol-2-yl]propan-1-ol
CID 116965587
4-[4-(3H-benzimidazol-5-yl)-1,3-thiazol-2-yl]butanenitrile
CID 116968976
5-[2-(bromomethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 116970352
2-(3H-benzimidazol-5-yl)-1,3-thiazol-4-ol
CID 116889823
2-[2-(3H-benzimidazol-5-yl)-1,3-thiazol-4-yl]ethanamine
CID 82385621
5-[2-(bromomethyl)-1,3-thiazol-4-yl]-2-methyl-1,3-benzoxazole
CID 116970349
2-(3H-benzimidazol-5-yl)-1,3-thiazole-4-carboxylic acid
CID 82497800
6-[4-(5-methylthiophen-3-yl)phenyl]-1H-benzimidazole
CID 175227051
2-(bromomethyl)-4-(3-chloro-4-ethoxyphenyl)-1,3-thiazole
CID 116970308
4-(3H-benzimidazol-5-yl)-3H-1,3-thiazol-2-one
CID 116966111
6-(2-chloropyrimidin-4-yl)-1H-benzimidazole
CID 116904383
2-(3H-benzimidazol-5-yl)quinoxaline
CID 126589483

Frequently Asked Questions

What is the IUPAC name of 4-(3H-benzimidazol-5-yl)-2-(bromomethyl)-1,3-thiazole?
The IUPAC name of 4-(3H-benzimidazol-5-yl)-2-(bromomethyl)-1,3-thiazole (CID 116970345) is 4-(3H-benzimidazol-5-yl)-2-(bromomethyl)-1,3-thiazole.
What is the SMILES notation for 4-(3H-benzimidazol-5-yl)-2-(bromomethyl)-1,3-thiazole?
The canonical SMILES for 4-(3H-benzimidazol-5-yl)-2-(bromomethyl)-1,3-thiazole is BrCc1nc(-c2ccc3nc[nH]c3c2)cs1.
What is the InChIKey of 4-(3H-benzimidazol-5-yl)-2-(bromomethyl)-1,3-thiazole?
The InChIKey is IWKUGIKHVCFZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3S/c12-4-11-15-10(5-16-11)7-1-2-8-9(3-7)14-6-13-8/h1-3,5-6H,4H2,(H,13,14).
What are the key properties of 4-(3H-benzimidazol-5-yl)-2-(bromomethyl)-1,3-thiazole?
4-(3H-benzimidazol-5-yl)-2-(bromomethyl)-1,3-thiazole has a molecular weight of 294.18 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-benzimidazol-5-yl)-2-(bromomethyl)-1,3-thiazole is sourced from PubChem (CID 116970345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).