4-(chloromethyl)-2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-thiazole

C13H11ClFNS — CID 163778811

IUPAC4-(chloromethyl)-2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-thiazole
SMILESCc1ccc(/C=C/c2nc(CCl)cs2)c(F)c1
InChIInChI=1S/C13H11ClFNS/c1-9-2-3-10(12(15)6-9)4-5-13-16-11(7-14)8-17-13/h2-6,8H,7H2,1H3/b5-4+
InChIKeyMMUXXDCKQZUGPU-SNAWJCMRSA-N
MW267.76 g/mol
LogP4.50
Rot. Bonds3

About 4-(chloromethyl)-2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-thiazole

4-(chloromethyl)-2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-thiazole (PubChem CID 163778811) has the molecular formula C13H11ClFNS and a molecular weight of 267.76 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-thiazole
PubChem CID163778811
Molecular FormulaC13H11ClFNS
Molecular Weight267.76 g/mol
Exact Mass267.03
IUPAC Name4-(chloromethyl)-2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-thiazole
SMILESCc1ccc(/C=C/c2nc(CCl)cs2)c(F)c1
InChIInChI=1S/C13H11ClFNS/c1-9-2-3-10(12(15)6-9)4-5-13-16-11(7-14)8-17-13/h2-6,8H,7H2,1H3/b5-4+
InChIKeyMMUXXDCKQZUGPU-SNAWJCMRSA-N
XLogP4.50
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 54.50
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-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-thiazole (CID 163778811) is 4-(chloromethyl)-2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-thiazole is Cc1ccc(/C=C/c2nc(CCl)cs2)c(F)c1.
What is the InChIKey of 4-(chloromethyl)-2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-thiazole?
The InChIKey is MMUXXDCKQZUGPU-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H11ClFNS/c1-9-2-3-10(12(15)6-9)4-5-13-16-11(7-14)8-17-13/h2-6,8H,7H2,1H3/b5-4+.
What are the key properties of 4-(chloromethyl)-2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-thiazole?
4-(chloromethyl)-2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-thiazole has a molecular weight of 267.76 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[(E)-2-(2-fluoro-4-methylphenyl)ethenyl]-1,3-thiazole is sourced from PubChem (CID 163778811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).