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

C19H15BrF2N2O3S2 — CID 43838375

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

N-[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide (PubChem CID 43838375) has the molecular formula C19H15BrF2N2O3S2 and a molecular weight of 501.37 g/mol. Its IUPAC name is N-[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
• PubChem CID: 43838375
• Molecular Formula: C19H15BrF2N2O3S2
• Molecular Weight: 501.37 g/mol
• Exact Mass: 499.97
• IUPAC Name: N-[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
• SMILES: O=C(Cc1ccc(F)cc1)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(Br)cc1F
• InChI: InChI=1S/C19H15BrF2N2O3S2/c20-12-3-6-15(14(22)8-12)24-16-9-29(26,27)10-17(16)28-19(24)23-18(25)7-11-1-4-13(21)5-2-11/h1-6,8,16-17H,7,9-10H2/b23-19-
• InChIKey: VJFZDEFTRQCXHE-NMWGTECJSA-N
• XLogP: 3.57
• TPSA: 66.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.37
LogP ≤ 5	3.57
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-[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide (CID 43838375) is N-[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide.

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

The canonical SMILES for N-[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide is O=C(Cc1ccc(F)cc1)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(Br)cc1F.

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

The InChIKey is VJFZDEFTRQCXHE-NMWGTECJSA-N. The full InChI is InChI=1S/C19H15BrF2N2O3S2/c20-12-3-6-15(14(22)8-12)24-16-9-29(26,27)10-17(16)28-19(24)23-18(25)7-11-1-4-13(21)5-2-11/h1-6,8,16-17H,7,9-10H2/b23-19-.

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

N-[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide has a molecular weight of 501.37 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 43838375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).