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

C14H13Cl2N3S — CID 63280502

IUPAC5-[[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1Cn1c(CCCl)nc2cc(Cl)ccc21
InChIInChI=1S/C14H13Cl2N3S/c1-9-13(20-8-17-9)7-19-12-3-2-10(16)6-11(12)18-14(19)4-5-15/h2-3,6,8H,4-5,7H2,1H3
InChIKeyVVBRQPBLLJLOJP-UHFFFAOYSA-N
MW326.25 g/mol
LogP4.28
Rot. Bonds4

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

5-[[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole (PubChem CID 63280502) has the molecular formula C14H13Cl2N3S and a molecular weight of 326.25 g/mol. Its IUPAC name is 5-[[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
PubChem CID63280502
Molecular FormulaC14H13Cl2N3S
Molecular Weight326.25 g/mol
Exact Mass325.02
IUPAC Name5-[[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
SMILESCc1ncsc1Cn1c(CCCl)nc2cc(Cl)ccc21
InChIInChI=1S/C14H13Cl2N3S/c1-9-13(20-8-17-9)7-19-12-3-2-10(16)6-11(12)18-14(19)4-5-15/h2-3,6,8H,4-5,7H2,1H3
InChIKeyVVBRQPBLLJLOJP-UHFFFAOYSA-N
XLogP4.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 54.28
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-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]-4-methyl-1,3-thiazole
CID 81135622
5-[[2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-4-methyl-1,3-thiazole
CID 79294247
2-[[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 106375855
5-chloro-2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 62117938
5-chloro-2-(2-chloroethyl)-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole
CID 63302249
5-chloro-2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole
CID 113450562
2-(2-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylthiophen-2-yl)methyl]benzimidazole
CID 103593857
3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 43666496
3-[2-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole
CID 106420185
5-chloro-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole
CID 115991036
5-[[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 63280635
5-chloro-2-(2-chloroethyl)-1-(2-pyridin-4-ylethyl)benzimidazole
CID 60902566

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-[[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole (CID 63280502) is 5-[[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole is Cc1ncsc1Cn1c(CCCl)nc2cc(Cl)ccc21.
What is the InChIKey of 5-[[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole?
The InChIKey is VVBRQPBLLJLOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3S/c1-9-13(20-8-17-9)7-19-12-3-2-10(16)6-11(12)18-14(19)4-5-15/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 5-[[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole?
5-[[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole has a molecular weight of 326.25 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 63280502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).