5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole

C15H16ClN3S — CID 115553473

IUPAC5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1Cn1c(C(C)Cl)nc2cccc(C)c21
InChIInChI=1S/C15H16ClN3S/c1-9-5-4-6-12-14(9)19(15(18-12)10(2)16)7-13-11(3)17-8-20-13/h4-6,8,10H,7H2,1-3H3
InChIKeyYXPQPPWDQOTESG-UHFFFAOYSA-N
MW305.83 g/mol
LogP4.46
Rot. Bonds3

About 5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole

5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole (PubChem CID 115553473) has the molecular formula C15H16ClN3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
PubChem CID115553473
Molecular FormulaC15H16ClN3S
Molecular Weight305.83 g/mol
Exact Mass305.08
IUPAC Name5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1Cn1c(C(C)Cl)nc2cccc(C)c21
InChIInChI=1S/C15H16ClN3S/c1-9-5-4-6-12-14(9)19(15(18-12)10(2)16)7-13-11(3)17-8-20-13/h4-6,8,10H,7H2,1-3H3
InChIKeyYXPQPPWDQOTESG-UHFFFAOYSA-N
XLogP4.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 63280677
2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
CID 115553218
2-(1-chloroethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]quinazolin-4-one
CID 63281185
5-[[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 63280635
2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole
CID 115553407
2-(1-chloroethyl)-7-methyl-1-(pyridin-3-ylmethyl)benzimidazole
CID 115552765
2-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole
CID 115553453
2-(1-chloroethyl)-7-methyl-1-(2-pyridin-2-ylethyl)benzimidazole
CID 115552686
7-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazol-2-amine
CID 112740692
2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
CID 106431900
ethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate
CID 115553050
methyl 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate
CID 115553094

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole (CID 115553473) is 5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole is Cc1ncsc1Cn1c(C(C)Cl)nc2cccc(C)c21.
What is the InChIKey of 5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole?
The InChIKey is YXPQPPWDQOTESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3S/c1-9-5-4-6-12-14(9)19(15(18-12)10(2)16)7-13-11(3)17-8-20-13/h4-6,8,10H,7H2,1-3H3.
What are the key properties of 5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole?
5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole has a molecular weight of 305.83 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 115553473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).