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

C21H21BrN2O5S2 — CID 98190956

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

N-[(3aS,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 98190956) has the molecular formula C21H21BrN2O5S2 and a molecular weight of 525.45 g/mol. Its IUPAC name is N-[(3aS,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[(3aS,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 98190956
• Molecular Formula: C21H21BrN2O5S2
• Molecular Weight: 525.45 g/mol
• Exact Mass: 524.01
• IUPAC Name: N-[(3aS,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Br)c2)cc1OC
• InChI: InChI=1S/C21H21BrN2O5S2/c1-28-17-7-6-13(8-18(17)29-2)9-20(25)23-21-24(15-5-3-4-14(22)10-15)16-11-31(26,27)12-19(16)30-21/h3-8,10,16,19H,9,11-12H2,1-2H3/b23-21-/t16-,19+/m0/s1
• InChIKey: KZMWYGHNEGLNIK-SEABKWOMSA-N
• XLogP: 3.31
• TPSA: 85.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.45
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide?

The IUPAC name of N-[(3aS,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide (CID 98190956) is N-[(3aS,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide.

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

The canonical SMILES for N-[(3aS,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Br)c2)cc1OC.

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

The InChIKey is KZMWYGHNEGLNIK-SEABKWOMSA-N. The full InChI is InChI=1S/C21H21BrN2O5S2/c1-28-17-7-6-13(8-18(17)29-2)9-20(25)23-21-24(15-5-3-4-14(22)10-15)16-11-31(26,27)12-19(16)30-21/h3-8,10,16,19H,9,11-12H2,1-2H3/b23-21-/t16-,19+/m0/s1.

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

N-[(3aS,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 525.45 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,6aS)-3-(3-bromophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 98190956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).