N-[(3aS,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide

C20H16ClF3N2O4S2 — CID 39740914

About N-[(3aS,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide

N-[(3aS,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide (PubChem CID 39740914) has the molecular formula C20H16ClF3N2O4S2 and a molecular weight of 504.94 g/mol. Its IUPAC name is N-[(3aS,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(3aS,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
• PubChem CID: 39740914
• Molecular Formula: C20H16ClF3N2O4S2
• Molecular Weight: 504.94 g/mol
• Exact Mass: 504.02
• IUPAC Name: N-[(3aS,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
• SMILES: O=C(Cc1ccc(Cl)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C20H16ClF3N2O4S2/c21-13-3-1-12(2-4-13)9-18(27)25-19-26(16-10-32(28,29)11-17(16)31-19)14-5-7-15(8-6-14)30-20(22,23)24/h1-8,16-17H,9-11H2/b25-19-/t16-,17+/m0/s1
• InChIKey: GAQAVGLCWOMCDH-WQJFPSLYSA-N
• XLogP: 4.08
• TPSA: 76.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.94
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide?

The IUPAC name of N-[(3aS,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide (CID 39740914) is N-[(3aS,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide.

What is the SMILES notation for N-[(3aS,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide?

The canonical SMILES for N-[(3aS,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide is O=C(Cc1ccc(Cl)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of N-[(3aS,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide?

The InChIKey is GAQAVGLCWOMCDH-WQJFPSLYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O4S2/c21-13-3-1-12(2-4-13)9-18(27)25-19-26(16-10-32(28,29)11-17(16)31-19)14-5-7-15(8-6-14)30-20(22,23)24/h1-8,16-17H,9-11H2/b25-19-/t16-,17+/m0/s1.

What are the key properties of N-[(3aS,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide?

N-[(3aS,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide has a molecular weight of 504.94 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,6aS)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide is sourced from PubChem (CID 39740914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).