(3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C20H17F3N2O3S — CID 30712596

About (3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 30712596) has the molecular formula C20H17F3N2O3S and a molecular weight of 422.43 g/mol. Its IUPAC name is (3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
• PubChem CID: 30712596
• Molecular Formula: C20H17F3N2O3S
• Molecular Weight: 422.43 g/mol
• Exact Mass: 422.09
• IUPAC Name: (3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
• SMILES: O=C(Nc1cccc(OC(F)(F)F)c1)[C@H]1CS[C@@]2(c3ccccc3)CCC(=O)N12
• InChI: InChI=1S/C20H17F3N2O3S/c21-20(22,23)28-15-8-4-7-14(11-15)24-18(27)16-12-29-19(10-9-17(26)25(16)19)13-5-2-1-3-6-13/h1-8,11,16H,9-10,12H2,(H,24,27)/t16-,19-/m1/s1
• InChIKey: YYLILEJFGDPHLK-VQIMIIECSA-N
• XLogP: 4.11
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.43
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?

The IUPAC name of (3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 30712596) is (3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

What is the SMILES notation for (3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?

The canonical SMILES for (3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is O=C(Nc1cccc(OC(F)(F)F)c1)[C@H]1CS[C@@]2(c3ccccc3)CCC(=O)N12.

What is the InChIKey of (3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?

The InChIKey is YYLILEJFGDPHLK-VQIMIIECSA-N. The full InChI is InChI=1S/C20H17F3N2O3S/c21-20(22,23)28-15-8-4-7-14(11-15)24-18(27)16-12-29-19(10-9-17(26)25(16)19)13-5-2-1-3-6-13/h1-8,11,16H,9-10,12H2,(H,24,27)/t16-,19-/m1/s1.

What are the key properties of (3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?

(3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 422.43 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 30712596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).