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

C14H14ClN3S — CID 114041799

IUPAC4-[[2-(1-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
SMILESCc1cccc2c1nc(C(C)Cl)n2Cc1cscn1
InChIInChI=1S/C14H14ClN3S/c1-9-4-3-5-12-13(9)17-14(10(2)15)18(12)6-11-7-19-8-16-11/h3-5,7-8,10H,6H2,1-2H3
InChIKeyGKEHFGVWXWQQKN-UHFFFAOYSA-N
MW291.81 g/mol
LogP4.15
Rot. Bonds3

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

4-[[2-(1-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-1,3-thiazole (PubChem CID 114041799) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 4-[[2-(1-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[2-(1-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
PubChem CID114041799
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name4-[[2-(1-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
SMILESCc1cccc2c1nc(C(C)Cl)n2Cc1cscn1
InChIInChI=1S/C14H14ClN3S/c1-9-4-3-5-12-13(9)17-14(10(2)15)18(12)6-11-7-19-8-16-11/h3-5,7-8,10H,6H2,1-2H3
InChIKeyGKEHFGVWXWQQKN-UHFFFAOYSA-N
XLogP4.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 54.15
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

4-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole
CID 63826223
4-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,3-thiazole
CID 79287886
4-[[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
CID 104837876
4-[2-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole
CID 79288117
4-[[2-(chloromethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
CID 115553507
2-(1-chloroethyl)-1-[(4-methylthiophen-3-yl)methyl]benzimidazole-4-carbonitrile
CID 104719835
4-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole
CID 66081673
4-[2-[5-(1-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]-1,3-thiazole
CID 79286278
2-(1-chloroethyl)-4-methyl-1-pentan-3-ylbenzimidazole
CID 114041718
4-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole
CID 104838151
4-chloro-2-(1-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole
CID 106005420
4-chloro-2-(1-chloroethyl)-1-[(3-methylphenyl)methyl]benzimidazole
CID 104837733

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[2-(1-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-1,3-thiazole (CID 114041799) is 4-[[2-(1-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[2-(1-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[2-(1-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-1,3-thiazole is Cc1cccc2c1nc(C(C)Cl)n2Cc1cscn1.
What is the InChIKey of 4-[[2-(1-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-1,3-thiazole?
The InChIKey is GKEHFGVWXWQQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c1-9-4-3-5-12-13(9)17-14(10(2)15)18(12)6-11-7-19-8-16-11/h3-5,7-8,10H,6H2,1-2H3.
What are the key properties of 4-[[2-(1-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-1,3-thiazole?
4-[[2-(1-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-1,3-thiazole has a molecular weight of 291.81 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-chloroethyl)-4-methylbenzimidazol-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 114041799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).