4-(chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole;hydrochloride

C12H13Cl2NS — CID 15945191

IUPAC4-(chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole;hydrochloride
SMILESCCc1ccc(-c2nc(CCl)cs2)cc1.Cl
InChIInChI=1S/C12H12ClNS.ClH/c1-2-9-3-5-10(6-4-9)12-14-11(7-13)8-15-12;/h3-6,8H,2,7H2,1H3;1H
InChIKeySRTIAOKLGSHUFO-UHFFFAOYSA-N
MW274.22 g/mol
LogP4.53
Rot. Bonds3

About 4-(chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole;hydrochloride

4-(chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole;hydrochloride (PubChem CID 15945191) has the molecular formula C12H13Cl2NS and a molecular weight of 274.22 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole;hydrochloride.

Molecular Properties

Compound Name4-(chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole;hydrochloride
PubChem CID15945191
Molecular FormulaC12H13Cl2NS
Molecular Weight274.22 g/mol
Exact Mass273.01
IUPAC Name4-(chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole;hydrochloride
SMILESCCc1ccc(-c2nc(CCl)cs2)cc1.Cl
InChIInChI=1S/C12H12ClNS.ClH/c1-2-9-3-5-10(6-4-9)12-14-11(7-13)8-15-12;/h3-6,8H,2,7H2,1H3;1H
InChIKeySRTIAOKLGSHUFO-UHFFFAOYSA-N
XLogP4.53
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-(chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole;hydrochloride?
The IUPAC name of 4-(chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole;hydrochloride (CID 15945191) is 4-(chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole;hydrochloride.
What is the SMILES notation for 4-(chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole;hydrochloride?
The canonical SMILES for 4-(chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole;hydrochloride is CCc1ccc(-c2nc(CCl)cs2)cc1.Cl.
What is the InChIKey of 4-(chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole;hydrochloride?
The InChIKey is SRTIAOKLGSHUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNS.ClH/c1-2-9-3-5-10(6-4-9)12-14-11(7-13)8-15-12;/h3-6,8H,2,7H2,1H3;1H.
What are the key properties of 4-(chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole;hydrochloride?
4-(chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole;hydrochloride has a molecular weight of 274.22 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole;hydrochloride is sourced from PubChem (CID 15945191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).