N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]phenyl]methyl]-2-methylsulfonylacetamide

C20H16Cl3F3N2O3S2 — CID 72722427

About N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]phenyl]methyl]-2-methylsulfonylacetamide

N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]phenyl]methyl]-2-methylsulfonylacetamide (PubChem CID 72722427) has the molecular formula C20H16Cl3F3N2O3S2 and a molecular weight of 559.85 g/mol. Its IUPAC name is N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]phenyl]methyl]-2-methylsulfonylacetamide.

Molecular Properties

• Compound Name: N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]phenyl]methyl]-2-methylsulfonylacetamide
• PubChem CID: 72722427
• Molecular Formula: C20H16Cl3F3N2O3S2
• Molecular Weight: 559.85 g/mol
• Exact Mass: 557.96
• IUPAC Name: N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]phenyl]methyl]-2-methylsulfonylacetamide
• SMILES: CS(=O)(=O)CC(=O)NCc1ccc(C2=NSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
• InChI: InChI=1S/C20H16Cl3F3N2O3S2/c1-33(30,31)10-18(29)27-9-12-3-2-11(4-16(12)23)17-8-19(32-28-17,20(24,25)26)13-5-14(21)7-15(22)6-13/h2-7H,8-10H2,1H3,(H,27,29)
• InChIKey: WEPVHKVBFRDYGW-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 75.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.85
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]phenyl]methyl]-2-methylsulfonylacetamide?

The IUPAC name of N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]phenyl]methyl]-2-methylsulfonylacetamide (CID 72722427) is N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]phenyl]methyl]-2-methylsulfonylacetamide.

What is the SMILES notation for N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]phenyl]methyl]-2-methylsulfonylacetamide?

The canonical SMILES for N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]phenyl]methyl]-2-methylsulfonylacetamide is CS(=O)(=O)CC(=O)NCc1ccc(C2=NSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl.

What is the InChIKey of N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]phenyl]methyl]-2-methylsulfonylacetamide?

The InChIKey is WEPVHKVBFRDYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3F3N2O3S2/c1-33(30,31)10-18(29)27-9-12-3-2-11(4-16(12)23)17-8-19(32-28-17,20(24,25)26)13-5-14(21)7-15(22)6-13/h2-7H,8-10H2,1H3,(H,27,29).

What are the key properties of N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]phenyl]methyl]-2-methylsulfonylacetamide?

N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]phenyl]methyl]-2-methylsulfonylacetamide has a molecular weight of 559.85 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-thiazol-3-yl]phenyl]methyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 72722427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).