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

C21H20BrClN2O3S2 — CID 98191767

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

N-[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide (PubChem CID 98191767) has the molecular formula C21H20BrClN2O3S2 and a molecular weight of 527.89 g/mol. Its IUPAC name is N-[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
• PubChem CID: 98191767
• Molecular Formula: C21H20BrClN2O3S2
• Molecular Weight: 527.89 g/mol
• Exact Mass: 525.98
• IUPAC Name: N-[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide
• SMILES: Cc1cc(Br)cc(C)c1N1/C(=N/C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21
• InChI: InChI=1S/C21H20BrClN2O3S2/c1-12-7-15(22)8-13(2)20(12)25-17-10-30(27,28)11-18(17)29-21(25)24-19(26)9-14-3-5-16(23)6-4-14/h3-8,17-18H,9-11H2,1-2H3/b24-21-/t17-,18+/m0/s1
• InChIKey: DZXHVNWIQDMSPJ-ZJHDJANISA-N
• XLogP: 4.56
• TPSA: 66.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.89
LogP ≤ 5	4.56
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-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide?

The IUPAC name of N-[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide (CID 98191767) is N-[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-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)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide?

The canonical SMILES for N-[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide is Cc1cc(Br)cc(C)c1N1/C(=N/C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21.

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

The InChIKey is DZXHVNWIQDMSPJ-ZJHDJANISA-N. The full InChI is InChI=1S/C21H20BrClN2O3S2/c1-12-7-15(22)8-13(2)20(12)25-17-10-30(27,28)11-18(17)29-21(25)24-19(26)9-14-3-5-16(23)6-4-14/h3-8,17-18H,9-11H2,1-2H3/b24-21-/t17-,18+/m0/s1.

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

N-[(3aS,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide has a molecular weight of 527.89 g/mol, XLogP of 4.56, 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-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-chlorophenyl)acetamide is sourced from PubChem (CID 98191767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).