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

C20H16ClF3N2O3S2 — CID 39738114

About N-[(3aS,6aS)-5,5-dioxo-3-[2-(trifluoromethyl)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-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide (PubChem CID 39738114) has the molecular formula C20H16ClF3N2O3S2 and a molecular weight of 488.94 g/mol. Its IUPAC name is N-[(3aS,6aS)-5,5-dioxo-3-[2-(trifluoromethyl)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-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
• PubChem CID: 39738114
• Molecular Formula: C20H16ClF3N2O3S2
• Molecular Weight: 488.94 g/mol
• Exact Mass: 488.02
• IUPAC Name: N-[(3aS,6aS)-5,5-dioxo-3-[2-(trifluoromethyl)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]2N1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H16ClF3N2O3S2/c21-13-7-5-12(6-8-13)9-18(27)25-19-26(16-10-31(28,29)11-17(16)30-19)15-4-2-1-3-14(15)20(22,23)24/h1-8,16-17H,9-11H2/b25-19-/t16-,17+/m0/s1
• InChIKey: VRPKOSYRCHYYCF-WQJFPSLYSA-N
• XLogP: 4.20
• TPSA: 66.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.94
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[2-(trifluoromethyl)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-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide (CID 39738114) is N-[(3aS,6aS)-5,5-dioxo-3-[2-(trifluoromethyl)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-[2-(trifluoromethyl)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-[2-(trifluoromethyl)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]2N1c1ccccc1C(F)(F)F.

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

The InChIKey is VRPKOSYRCHYYCF-WQJFPSLYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O3S2/c21-13-7-5-12(6-8-13)9-18(27)25-19-26(16-10-31(28,29)11-17(16)30-19)15-4-2-1-3-14(15)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-[2-(trifluoromethyl)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-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide has a molecular weight of 488.94 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,6aS)-5,5-dioxo-3-[2-(trifluoromethyl)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide is sourced from PubChem (CID 39738114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).