N-[(3aS,6aS)-3-(3-fluoro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide

C20H18ClFN2O4S2 — CID 39879979

About N-[(3aS,6aS)-3-(3-fluoro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide

N-[(3aS,6aS)-3-(3-fluoro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide (PubChem CID 39879979) has the molecular formula C20H18ClFN2O4S2 and a molecular weight of 468.96 g/mol. Its IUPAC name is N-[(3aS,6aS)-3-(3-fluoro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(3aS,6aS)-3-(3-fluoro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
• PubChem CID: 39879979
• Molecular Formula: C20H18ClFN2O4S2
• Molecular Weight: 468.96 g/mol
• Exact Mass: 468.04
• IUPAC Name: N-[(3aS,6aS)-3-(3-fluoro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
• SMILES: Cc1ccc(N2/C(=N/C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F
• InChI: InChI=1S/C20H18ClFN2O4S2/c1-12-2-5-14(8-16(12)22)24-17-10-30(26,27)11-18(17)29-20(24)23-19(25)9-28-15-6-3-13(21)4-7-15/h2-8,17-18H,9-11H2,1H3/b23-20-/t17-,18+/m0/s1
• InChIKey: GCOPHAUJQJXMEB-BKSSVATDSA-N
• XLogP: 3.47
• TPSA: 76.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.96
LogP ≤ 5	3.47
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)-3-(3-fluoro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide?

The IUPAC name of N-[(3aS,6aS)-3-(3-fluoro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide (CID 39879979) is N-[(3aS,6aS)-3-(3-fluoro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide.

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

The canonical SMILES for N-[(3aS,6aS)-3-(3-fluoro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide is Cc1ccc(N2/C(=N/C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F.

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

The InChIKey is GCOPHAUJQJXMEB-BKSSVATDSA-N. The full InChI is InChI=1S/C20H18ClFN2O4S2/c1-12-2-5-14(8-16(12)22)24-17-10-30(26,27)11-18(17)29-20(24)23-19(25)9-28-15-6-3-13(21)4-7-15/h2-8,17-18H,9-11H2,1H3/b23-20-/t17-,18+/m0/s1.

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

N-[(3aS,6aS)-3-(3-fluoro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide has a molecular weight of 468.96 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,6aS)-3-(3-fluoro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide is sourced from PubChem (CID 39879979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).