5-ethylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl chloride

C10H7ClF3N3OS2 — CID 122641771

IUPAC5-ethylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl chloride
SMILESCCSc1sc(-n2ccc(C(F)(F)F)n2)nc1C(=O)Cl
InChIInChI=1S/C10H7ClF3N3OS2/c1-2-19-8-6(7(11)18)15-9(20-8)17-4-3-5(16-17)10(12,13)14/h3-4H,2H2,1H3
InChIKeyHLTCMZSFAQKPQB-UHFFFAOYSA-N
MW341.77 g/mol
LogP3.84
Rot. Bonds4

About 5-ethylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl chloride

5-ethylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl chloride (PubChem CID 122641771) has the molecular formula C10H7ClF3N3OS2 and a molecular weight of 341.77 g/mol. Its IUPAC name is 5-ethylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl chloride.

Molecular Properties

Compound Name5-ethylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl chloride
PubChem CID122641771
Molecular FormulaC10H7ClF3N3OS2
Molecular Weight341.77 g/mol
Exact Mass340.97
IUPAC Name5-ethylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl chloride
SMILESCCSc1sc(-n2ccc(C(F)(F)F)n2)nc1C(=O)Cl
InChIInChI=1S/C10H7ClF3N3OS2/c1-2-19-8-6(7(11)18)15-9(20-8)17-4-3-5(16-17)10(12,13)14/h3-4H,2H2,1H3
InChIKeyHLTCMZSFAQKPQB-UHFFFAOYSA-N
XLogP3.84
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.77
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 5-ethylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl chloride?
The IUPAC name of 5-ethylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl chloride (CID 122641771) is 5-ethylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl chloride.
What is the SMILES notation for 5-ethylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl chloride?
The canonical SMILES for 5-ethylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl chloride is CCSc1sc(-n2ccc(C(F)(F)F)n2)nc1C(=O)Cl.
What is the InChIKey of 5-ethylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl chloride?
The InChIKey is HLTCMZSFAQKPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N3OS2/c1-2-19-8-6(7(11)18)15-9(20-8)17-4-3-5(16-17)10(12,13)14/h3-4H,2H2,1H3.
What are the key properties of 5-ethylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl chloride?
5-ethylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl chloride has a molecular weight of 341.77 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl chloride is sourced from PubChem (CID 122641771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).