5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide

C20H15Cl2F6N3O2S2 — CID 46244604

About 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide

5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide (PubChem CID 46244604) has the molecular formula C20H15Cl2F6N3O2S2 and a molecular weight of 578.39 g/mol. Its IUPAC name is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide
• PubChem CID: 46244604
• Molecular Formula: C20H15Cl2F6N3O2S2
• Molecular Weight: 578.39 g/mol
• Exact Mass: 576.99
• IUPAC Name: 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide
• SMILES: Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)sc1C(=O)NCC(=S)NCC(F)(F)F
• InChI: InChI=1S/C20H15Cl2F6N3O2S2/c1-9-2-14(35-16(9)17(32)29-7-15(34)30-8-19(23,24)25)13-6-18(33-31-13,20(26,27)28)10-3-11(21)5-12(22)4-10/h2-5H,6-8H2,1H3,(H,29,32)(H,30,34)
• InChIKey: HKYLAYLLLOWCIE-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 62.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.39
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide?

The IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide (CID 46244604) is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide?

The canonical SMILES for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)sc1C(=O)NCC(=S)NCC(F)(F)F.

What is the InChIKey of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide?

The InChIKey is HKYLAYLLLOWCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F6N3O2S2/c1-9-2-14(35-16(9)17(32)29-7-15(34)30-8-19(23,24)25)13-6-18(33-31-13,20(26,27)28)10-3-11(21)5-12(22)4-10/h2-5H,6-8H2,1H3,(H,29,32)(H,30,34).

What are the key properties of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide?

5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide has a molecular weight of 578.39 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 46244604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).