N-[(3aR,6aS)-5,5-dioxo-3-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide

C22H23FN2O3S2 — CID 39736342

About N-[(3aR,6aS)-5,5-dioxo-3-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide

N-[(3aR,6aS)-5,5-dioxo-3-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide (PubChem CID 39736342) has the molecular formula C22H23FN2O3S2 and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[(3aR,6aS)-5,5-dioxo-3-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(3aR,6aS)-5,5-dioxo-3-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
• PubChem CID: 39736342
• Molecular Formula: C22H23FN2O3S2
• Molecular Weight: 446.57 g/mol
• Exact Mass: 446.11
• IUPAC Name: N-[(3aR,6aS)-5,5-dioxo-3-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
• SMILES: CC(C)c1ccc(N2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1
• InChI: InChI=1S/C22H23FN2O3S2/c1-14(2)16-5-9-18(10-6-16)25-19-12-30(27,28)13-20(19)29-22(25)24-21(26)11-15-3-7-17(23)8-4-15/h3-10,14,19-20H,11-13H2,1-2H3/b24-22-/t19-,20-/m1/s1
• InChIKey: MUEVMJYSRMGBDE-QCYQASIVSA-N
• XLogP: 3.79
• TPSA: 66.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.57
LogP ≤ 5	3.79
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-[(3aR,6aS)-5,5-dioxo-3-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[(3aR,6aS)-5,5-dioxo-3-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide (CID 39736342) is N-[(3aR,6aS)-5,5-dioxo-3-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide.

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

The canonical SMILES for N-[(3aR,6aS)-5,5-dioxo-3-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide is CC(C)c1ccc(N2/C(=N/C(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1.

What is the InChIKey of N-[(3aR,6aS)-5,5-dioxo-3-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide?

The InChIKey is MUEVMJYSRMGBDE-QCYQASIVSA-N. The full InChI is InChI=1S/C22H23FN2O3S2/c1-14(2)16-5-9-18(10-6-16)25-19-12-30(27,28)13-20(19)29-22(25)24-21(26)11-15-3-7-17(23)8-4-15/h3-10,14,19-20H,11-13H2,1-2H3/b24-22-/t19-,20-/m1/s1.

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

N-[(3aR,6aS)-5,5-dioxo-3-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide has a molecular weight of 446.57 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aR,6aS)-5,5-dioxo-3-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 39736342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).