5-[[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole

C14H13BrClN3S — CID 63280635

IUPAC5-[[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1Cn1c(C(C)Cl)nc2cc(Br)ccc21
InChIInChI=1S/C14H13BrClN3S/c1-8(16)14-18-11-5-10(15)3-4-12(11)19(14)6-13-9(2)17-7-20-13/h3-5,7-8H,6H2,1-2H3
InChIKeyRNDBEMQQCLYFIK-UHFFFAOYSA-N
MW370.70 g/mol
LogP4.91
Rot. Bonds3

About 5-[[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole

5-[[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole (PubChem CID 63280635) has the molecular formula C14H13BrClN3S and a molecular weight of 370.70 g/mol. Its IUPAC name is 5-[[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
PubChem CID63280635
Molecular FormulaC14H13BrClN3S
Molecular Weight370.70 g/mol
Exact Mass368.97
IUPAC Name5-[[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1Cn1c(C(C)Cl)nc2cc(Br)ccc21
InChIInChI=1S/C14H13BrClN3S/c1-8(16)14-18-11-5-10(15)3-4-12(11)19(14)6-13-9(2)17-7-20-13/h3-5,7-8H,6H2,1-2H3
InChIKeyRNDBEMQQCLYFIK-UHFFFAOYSA-N
XLogP4.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.70
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-[[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-[[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole (CID 63280635) is 5-[[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole is Cc1ncsc1Cn1c(C(C)Cl)nc2cc(Br)ccc21.
What is the InChIKey of 5-[[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole?
The InChIKey is RNDBEMQQCLYFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClN3S/c1-8(16)14-18-11-5-10(15)3-4-12(11)19(14)6-13-9(2)17-7-20-13/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 5-[[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole?
5-[[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole has a molecular weight of 370.70 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 63280635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).