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

C13H11Cl2N3S — CID 104838151

IUPAC4-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole
SMILESClCCc1nc2c(Cl)cccc2n1Cc1cscn1
InChIInChI=1S/C13H11Cl2N3S/c14-5-4-12-17-13-10(15)2-1-3-11(13)18(12)6-9-7-19-8-16-9/h1-3,7-8H,4-6H2
InChIKeySUUMPJHFFNBLBQ-UHFFFAOYSA-N
MW312.23 g/mol
LogP3.98
Rot. Bonds4

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

4-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole (PubChem CID 104838151) has the molecular formula C13H11Cl2N3S and a molecular weight of 312.23 g/mol. Its IUPAC name is 4-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole
PubChem CID104838151
Molecular FormulaC13H11Cl2N3S
Molecular Weight312.23 g/mol
Exact Mass311.01
IUPAC Name4-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole
SMILESClCCc1nc2c(Cl)cccc2n1Cc1cscn1
InChIInChI=1S/C13H11Cl2N3S/c14-5-4-12-17-13-10(15)2-1-3-11(13)18(12)6-9-7-19-8-16-9/h1-3,7-8H,4-6H2
InChIKeySUUMPJHFFNBLBQ-UHFFFAOYSA-N
XLogP3.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 53.98
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-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-2-methyl-1,3-thiazole
CID 104837870
4-chloro-2-(2-chloroethyl)-1-[(4,5-dimethylthiophen-2-yl)methyl]benzimidazole
CID 104838317
4-[[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole
CID 63823547
4-chloro-2-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 104838123
1-[(3-bromothiophen-2-yl)methyl]-4-chloro-2-(2-chloroethyl)benzimidazole
CID 104838494
4-chloro-2-(2-chloroethyl)-1-(2-phenylethyl)benzimidazole
CID 104837381
4-chloro-2-(2-chloroethyl)-1-[(3-ethylthiophen-2-yl)methyl]benzimidazole
CID 104838486
4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906979
4-chloro-2-(chloromethyl)-1-(pyridin-2-ylmethyl)benzimidazole
CID 104837373
4-chloro-2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole
CID 104838360
3-[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanamide
CID 104837684
4-chloro-2-(2-chloroethyl)-1-(cyclohexylmethyl)benzimidazole
CID 104837648

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole (CID 104838151) is 4-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole is ClCCc1nc2c(Cl)cccc2n1Cc1cscn1.
What is the InChIKey of 4-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole?
The InChIKey is SUUMPJHFFNBLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3S/c14-5-4-12-17-13-10(15)2-1-3-11(13)18(12)6-9-7-19-8-16-9/h1-3,7-8H,4-6H2.
What are the key properties of 4-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole?
4-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole has a molecular weight of 312.23 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 104838151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).