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

C19H15BrClFN2O3S2 — CID 98191586

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

N-[(3aS,6aS)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide (PubChem CID 98191586) has the molecular formula C19H15BrClFN2O3S2 and a molecular weight of 517.83 g/mol. Its IUPAC name is N-[(3aS,6aS)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(3aS,6aS)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide
• PubChem CID: 98191586
• Molecular Formula: C19H15BrClFN2O3S2
• Molecular Weight: 517.83 g/mol
• Exact Mass: 515.94
• IUPAC Name: N-[(3aS,6aS)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide
• SMILES: O=C(Cc1ccccc1Cl)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F
• InChI: InChI=1S/C19H15BrClFN2O3S2/c20-12-5-6-15(14(22)8-12)24-16-9-29(26,27)10-17(16)28-19(24)23-18(25)7-11-3-1-2-4-13(11)21/h1-6,8,16-17H,7,9-10H2/b23-19-/t16-,17+/m0/s1
• InChIKey: MOEURQOTKPFEOG-YESOHSRWSA-N
• XLogP: 4.09
• 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	517.83
LogP ≤ 5	4.09
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)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide?

The IUPAC name of N-[(3aS,6aS)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide (CID 98191586) is N-[(3aS,6aS)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide.

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

The canonical SMILES for N-[(3aS,6aS)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide is O=C(Cc1ccccc1Cl)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F.

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

The InChIKey is MOEURQOTKPFEOG-YESOHSRWSA-N. The full InChI is InChI=1S/C19H15BrClFN2O3S2/c20-12-5-6-15(14(22)8-12)24-16-9-29(26,27)10-17(16)28-19(24)23-18(25)7-11-3-1-2-4-13(11)21/h1-6,8,16-17H,7,9-10H2/b23-19-/t16-,17+/m0/s1.

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

N-[(3aS,6aS)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide has a molecular weight of 517.83 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,6aS)-3-(4-bromo-2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(2-chlorophenyl)acetamide is sourced from PubChem (CID 98191586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).