5-(3-chloro-5-methylphenyl)-5-(1,1-difluoroethyl)-3-(3,4-dimethylphenyl)-4H-1,2-thiazole;N-(2,2,2-trifluoroethyl)propanamide

C25H28ClF5N2OS — CID 144809166

IUPAC5-(3-chloro-5-methylphenyl)-5-(1,1-difluoroethyl)-3-(3,4-dimethylphenyl)-4H-1,2-thiazole;N-(2,2,2-trifluoroethyl)propanamide
SMILESCCC(=O)NCC(F)(F)F.Cc1cc(Cl)cc(C2(C(C)(F)F)CC(c3ccc(C)c(C)c3)=NS2)c1
InChIInChI=1S/C20H20ClF2NS.C5H8F3NO/c1-12-7-16(10-17(21)8-12)20(19(4,22)23)11-18(24-25-20)15-6-5-13(2)14(3)9-15;1-2-4(10)9-3-5(6,7)8/h5-10H,11H2,1-4H3;2-3H2,1H3,(H,9,10)
InChIKeyVABKLTSZVVDCDH-UHFFFAOYSA-N
MW535.02 g/mol
LogP7.73
Rot. Bonds5

About 5-(3-chloro-5-methylphenyl)-5-(1,1-difluoroethyl)-3-(3,4-dimethylphenyl)-4H-1,2-thiazole;N-(2,2,2-trifluoroethyl)propanamide

5-(3-chloro-5-methylphenyl)-5-(1,1-difluoroethyl)-3-(3,4-dimethylphenyl)-4H-1,2-thiazole;N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 144809166) has the molecular formula C25H28ClF5N2OS and a molecular weight of 535.02 g/mol. Its IUPAC name is 5-(3-chloro-5-methylphenyl)-5-(1,1-difluoroethyl)-3-(3,4-dimethylphenyl)-4H-1,2-thiazole;N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name5-(3-chloro-5-methylphenyl)-5-(1,1-difluoroethyl)-3-(3,4-dimethylphenyl)-4H-1,2-thiazole;N-(2,2,2-trifluoroethyl)propanamide
PubChem CID144809166
Molecular FormulaC25H28ClF5N2OS
Molecular Weight535.02 g/mol
Exact Mass534.15
IUPAC Name5-(3-chloro-5-methylphenyl)-5-(1,1-difluoroethyl)-3-(3,4-dimethylphenyl)-4H-1,2-thiazole;N-(2,2,2-trifluoroethyl)propanamide
SMILESCCC(=O)NCC(F)(F)F.Cc1cc(Cl)cc(C2(C(C)(F)F)CC(c3ccc(C)c(C)c3)=NS2)c1
InChIInChI=1S/C20H20ClF2NS.C5H8F3NO/c1-12-7-16(10-17(21)8-12)20(19(4,22)23)11-18(24-25-20)15-6-5-13(2)14(3)9-15;1-2-4(10)9-3-5(6,7)8/h5-10H,11H2,1-4H3;2-3H2,1H3,(H,9,10)
InChIKeyVABKLTSZVVDCDH-UHFFFAOYSA-N
XLogP7.73
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.02
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-5-methylphenyl)-5-(1,1-difluoroethyl)-3-(3,4-dimethylphenyl)-4H-1,2-thiazole;N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 5-(3-chloro-5-methylphenyl)-5-(1,1-difluoroethyl)-3-(3,4-dimethylphenyl)-4H-1,2-thiazole;N-(2,2,2-trifluoroethyl)propanamide (CID 144809166) is 5-(3-chloro-5-methylphenyl)-5-(1,1-difluoroethyl)-3-(3,4-dimethylphenyl)-4H-1,2-thiazole;N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 5-(3-chloro-5-methylphenyl)-5-(1,1-difluoroethyl)-3-(3,4-dimethylphenyl)-4H-1,2-thiazole;N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 5-(3-chloro-5-methylphenyl)-5-(1,1-difluoroethyl)-3-(3,4-dimethylphenyl)-4H-1,2-thiazole;N-(2,2,2-trifluoroethyl)propanamide is CCC(=O)NCC(F)(F)F.Cc1cc(Cl)cc(C2(C(C)(F)F)CC(c3ccc(C)c(C)c3)=NS2)c1.
What is the InChIKey of 5-(3-chloro-5-methylphenyl)-5-(1,1-difluoroethyl)-3-(3,4-dimethylphenyl)-4H-1,2-thiazole;N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is VABKLTSZVVDCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2NS.C5H8F3NO/c1-12-7-16(10-17(21)8-12)20(19(4,22)23)11-18(24-25-20)15-6-5-13(2)14(3)9-15;1-2-4(10)9-3-5(6,7)8/h5-10H,11H2,1-4H3;2-3H2,1H3,(H,9,10).
What are the key properties of 5-(3-chloro-5-methylphenyl)-5-(1,1-difluoroethyl)-3-(3,4-dimethylphenyl)-4H-1,2-thiazole;N-(2,2,2-trifluoroethyl)propanamide?
5-(3-chloro-5-methylphenyl)-5-(1,1-difluoroethyl)-3-(3,4-dimethylphenyl)-4H-1,2-thiazole;N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 535.02 g/mol, XLogP of 7.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-5-methylphenyl)-5-(1,1-difluoroethyl)-3-(3,4-dimethylphenyl)-4H-1,2-thiazole;N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 144809166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).