4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzenecarbothioamide

C20H14Cl2F6N2OS — CID 87150276

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzenecarbothioamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzenecarbothioamide (PubChem CID 87150276) has the molecular formula C20H14Cl2F6N2OS and a molecular weight of 515.31 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzenecarbothioamide.

Molecular Properties

• Compound Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzenecarbothioamide
• PubChem CID: 87150276
• Molecular Formula: C20H14Cl2F6N2OS
• Molecular Weight: 515.31 g/mol
• Exact Mass: 514.01
• IUPAC Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzenecarbothioamide
• SMILES: Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=S)NCC(F)(F)F
• InChI: InChI=1S/C20H14Cl2F6N2OS/c1-10-4-11(2-3-15(10)17(32)29-9-19(23,24)25)16-8-18(31-30-16,20(26,27)28)12-5-13(21)7-14(22)6-12/h2-7H,8-9H2,1H3,(H,29,32)
• InChIKey: WUSCJYQFUUIJEZ-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 33.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.31
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzenecarbothioamide?

The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzenecarbothioamide (CID 87150276) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzenecarbothioamide.

What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzenecarbothioamide?

The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzenecarbothioamide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=S)NCC(F)(F)F.

What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzenecarbothioamide?

The InChIKey is WUSCJYQFUUIJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F6N2OS/c1-10-4-11(2-3-15(10)17(32)29-9-19(23,24)25)16-8-18(31-30-16,20(26,27)28)12-5-13(21)7-14(22)6-12/h2-7H,8-9H2,1H3,(H,29,32).

What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzenecarbothioamide?

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzenecarbothioamide has a molecular weight of 515.31 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethyl)benzenecarbothioamide is sourced from PubChem (CID 87150276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).