2-[3-butyl-4-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone

C20H23ClF3NO3S — CID 69322444

About 2-[3-butyl-4-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone

2-[3-butyl-4-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone (PubChem CID 69322444) has the molecular formula C20H23ClF3NO3S and a molecular weight of 449.92 g/mol. Its IUPAC name is 2-[3-butyl-4-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 2-[3-butyl-4-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
• PubChem CID: 69322444
• Molecular Formula: C20H23ClF3NO3S
• Molecular Weight: 449.92 g/mol
• Exact Mass: 449.10
• IUPAC Name: 2-[3-butyl-4-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
• SMILES: CCCCN1C(=CC(=O)c2cc(Cl)ccc2OC)SC(C(C)(O)C(F)(F)F)=C1C
• InChI: InChI=1S/C20H23ClF3NO3S/c1-5-6-9-25-12(2)18(19(3,27)20(22,23)24)29-17(25)11-15(26)14-10-13(21)7-8-16(14)28-4/h7-8,10-11,27H,5-6,9H2,1-4H3
• InChIKey: YOTNCHKWEJGPRS-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.92
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-butyl-4-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone?

The IUPAC name of 2-[3-butyl-4-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone (CID 69322444) is 2-[3-butyl-4-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone.

What is the SMILES notation for 2-[3-butyl-4-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone?

The canonical SMILES for 2-[3-butyl-4-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone is CCCCN1C(=CC(=O)c2cc(Cl)ccc2OC)SC(C(C)(O)C(F)(F)F)=C1C.

What is the InChIKey of 2-[3-butyl-4-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone?

The InChIKey is YOTNCHKWEJGPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3NO3S/c1-5-6-9-25-12(2)18(19(3,27)20(22,23)24)29-17(25)11-15(26)14-10-13(21)7-8-16(14)28-4/h7-8,10-11,27H,5-6,9H2,1-4H3.

What are the key properties of 2-[3-butyl-4-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone?

2-[3-butyl-4-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone has a molecular weight of 449.92 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-butyl-4-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone is sourced from PubChem (CID 69322444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).