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

C24H27BrN2O5S2 — CID 98191522

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

N-[(3aR,6aR)-3-(2-bromo-4,5-diethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide (PubChem CID 98191522) has the molecular formula C24H27BrN2O5S2 and a molecular weight of 567.53 g/mol. Its IUPAC name is N-[(3aR,6aR)-3-(2-bromo-4,5-diethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[(3aR,6aR)-3-(2-bromo-4,5-diethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide
• PubChem CID: 98191522
• Molecular Formula: C24H27BrN2O5S2
• Molecular Weight: 567.53 g/mol
• Exact Mass: 566.05
• IUPAC Name: N-[(3aR,6aR)-3-(2-bromo-4,5-diethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide
• SMILES: CCOc1cc(Br)c(N2/C(=N/C(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC
• InChI: InChI=1S/C24H27BrN2O5S2/c1-4-31-20-11-17(25)18(12-21(20)32-5-2)27-19-13-34(29,30)14-22(19)33-24(27)26-23(28)10-16-8-6-15(3)7-9-16/h6-9,11-12,19,22H,4-5,10,13-14H2,1-3H3/b26-24-/t19-,22+/m1/s1
• InChIKey: NZXSNJXPXDGQLR-UYYKAORVSA-N
• XLogP: 4.40
• TPSA: 85.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.53
LogP ≤ 5	4.40
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-[(3aR,6aR)-3-(2-bromo-4,5-diethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide?

The IUPAC name of N-[(3aR,6aR)-3-(2-bromo-4,5-diethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide (CID 98191522) is N-[(3aR,6aR)-3-(2-bromo-4,5-diethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide.

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

The canonical SMILES for N-[(3aR,6aR)-3-(2-bromo-4,5-diethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide is CCOc1cc(Br)c(N2/C(=N/C(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC.

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

The InChIKey is NZXSNJXPXDGQLR-UYYKAORVSA-N. The full InChI is InChI=1S/C24H27BrN2O5S2/c1-4-31-20-11-17(25)18(12-21(20)32-5-2)27-19-13-34(29,30)14-22(19)33-24(27)26-23(28)10-16-8-6-15(3)7-9-16/h6-9,11-12,19,22H,4-5,10,13-14H2,1-3H3/b26-24-/t19-,22+/m1/s1.

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

N-[(3aR,6aR)-3-(2-bromo-4,5-diethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide has a molecular weight of 567.53 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aR,6aR)-3-(2-bromo-4,5-diethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 98191522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).