5-(chloromethyl)-4-(methoxymethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole

C15H13ClF3NOS — CID 68779321

IUPAC5-(chloromethyl)-4-(methoxymethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole
SMILESCOCc1nc(C=Cc2ccc(C(F)(F)F)cc2)sc1CCl
InChIInChI=1S/C15H13ClF3NOS/c1-21-9-12-13(8-16)22-14(20-12)7-4-10-2-5-11(6-3-10)15(17,18)19/h2-7H,8-9H2,1H3
InChIKeyKNGQSPSAGDWESJ-UHFFFAOYSA-N
MW347.79 g/mol
LogP5.22
Rot. Bonds5

About 5-(chloromethyl)-4-(methoxymethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole

5-(chloromethyl)-4-(methoxymethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole (PubChem CID 68779321) has the molecular formula C15H13ClF3NOS and a molecular weight of 347.79 g/mol. Its IUPAC name is 5-(chloromethyl)-4-(methoxymethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole.

Molecular Properties

Compound Name5-(chloromethyl)-4-(methoxymethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole
PubChem CID68779321
Molecular FormulaC15H13ClF3NOS
Molecular Weight347.79 g/mol
Exact Mass347.04
IUPAC Name5-(chloromethyl)-4-(methoxymethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole
SMILESCOCc1nc(C=Cc2ccc(C(F)(F)F)cc2)sc1CCl
InChIInChI=1S/C15H13ClF3NOS/c1-21-9-12-13(8-16)22-14(20-12)7-4-10-2-5-11(6-3-10)15(17,18)19/h2-7H,8-9H2,1H3
InChIKeyKNGQSPSAGDWESJ-UHFFFAOYSA-N
XLogP5.22
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.79
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(chloromethyl)-4-(methoxymethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole?
The IUPAC name of 5-(chloromethyl)-4-(methoxymethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole (CID 68779321) is 5-(chloromethyl)-4-(methoxymethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole.
What is the SMILES notation for 5-(chloromethyl)-4-(methoxymethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole?
The canonical SMILES for 5-(chloromethyl)-4-(methoxymethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole is COCc1nc(C=Cc2ccc(C(F)(F)F)cc2)sc1CCl.
What is the InChIKey of 5-(chloromethyl)-4-(methoxymethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole?
The InChIKey is KNGQSPSAGDWESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NOS/c1-21-9-12-13(8-16)22-14(20-12)7-4-10-2-5-11(6-3-10)15(17,18)19/h2-7H,8-9H2,1H3.
What are the key properties of 5-(chloromethyl)-4-(methoxymethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole?
5-(chloromethyl)-4-(methoxymethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole has a molecular weight of 347.79 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-(methoxymethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-thiazole is sourced from PubChem (CID 68779321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).