5-(chloromethyl)-4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole

C16H11ClF3NS2 — CID 69455253

IUPAC5-(chloromethyl)-4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESFC(F)(F)c1cccc(-c2nc(Cc3ccsc3)c(CCl)s2)c1
InChIInChI=1S/C16H11ClF3NS2/c17-8-14-13(6-10-4-5-22-9-10)21-15(23-14)11-2-1-3-12(7-11)16(18,19)20/h1-5,7,9H,6,8H2
InChIKeyZJWPBAJDAJVOOF-UHFFFAOYSA-N
MW373.85 g/mol
LogP6.22
Rot. Bonds4

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

5-(chloromethyl)-4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 69455253) has the molecular formula C16H11ClF3NS2 and a molecular weight of 373.85 g/mol. Its IUPAC name is 5-(chloromethyl)-4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name5-(chloromethyl)-4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID69455253
Molecular FormulaC16H11ClF3NS2
Molecular Weight373.85 g/mol
Exact Mass373.00
IUPAC Name5-(chloromethyl)-4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESFC(F)(F)c1cccc(-c2nc(Cc3ccsc3)c(CCl)s2)c1
InChIInChI=1S/C16H11ClF3NS2/c17-8-14-13(6-10-4-5-22-9-10)21-15(23-14)11-2-1-3-12(7-11)16(18,19)20/h1-5,7,9H,6,8H2
InChIKeyZJWPBAJDAJVOOF-UHFFFAOYSA-N
XLogP6.22
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.85
LogP ≤ 56.22
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-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 5-(chloromethyl)-4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole (CID 69455253) is 5-(chloromethyl)-4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 5-(chloromethyl)-4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 5-(chloromethyl)-4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole is FC(F)(F)c1cccc(-c2nc(Cc3ccsc3)c(CCl)s2)c1.
What is the InChIKey of 5-(chloromethyl)-4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is ZJWPBAJDAJVOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NS2/c17-8-14-13(6-10-4-5-22-9-10)21-15(23-14)11-2-1-3-12(7-11)16(18,19)20/h1-5,7,9H,6,8H2.
What are the key properties of 5-(chloromethyl)-4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
5-(chloromethyl)-4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 373.85 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-(thiophen-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 69455253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).