6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole

C16H12BrN3OS — CID 172865037

IUPAC6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole
SMILESBrCOc1ccc2c(c1)ncn2Cc1ccc2ncsc2c1
InChIInChI=1S/C16H12BrN3OS/c17-8-21-12-2-4-15-14(6-12)18-9-20(15)7-11-1-3-13-16(5-11)22-10-19-13/h1-6,9-10H,7-8H2
InChIKeyZWIIAKPNEZUKRH-UHFFFAOYSA-N
MW374.26 g/mol
LogP4.43
Rot. Bonds4

About 6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole

6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole (PubChem CID 172865037) has the molecular formula C16H12BrN3OS and a molecular weight of 374.26 g/mol. Its IUPAC name is 6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole
PubChem CID172865037
Molecular FormulaC16H12BrN3OS
Molecular Weight374.26 g/mol
Exact Mass372.99
IUPAC Name6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole
SMILESBrCOc1ccc2c(c1)ncn2Cc1ccc2ncsc2c1
InChIInChI=1S/C16H12BrN3OS/c17-8-21-12-2-4-15-14(6-12)18-9-20(15)7-11-1-3-13-16(5-11)22-10-19-13/h1-6,9-10H,7-8H2
InChIKeyZWIIAKPNEZUKRH-UHFFFAOYSA-N
XLogP4.43
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole?
The IUPAC name of 6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole (CID 172865037) is 6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole?
The canonical SMILES for 6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole is BrCOc1ccc2c(c1)ncn2Cc1ccc2ncsc2c1.
What is the InChIKey of 6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole?
The InChIKey is ZWIIAKPNEZUKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3OS/c17-8-21-12-2-4-15-14(6-12)18-9-20(15)7-11-1-3-13-16(5-11)22-10-19-13/h1-6,9-10H,7-8H2.
What are the key properties of 6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole?
6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole has a molecular weight of 374.26 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 172865037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).