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

C22H23BrN2O3S2 — CID 39879794

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

N-[(3aR,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide (PubChem CID 39879794) has the molecular formula C22H23BrN2O3S2 and a molecular weight of 507.48 g/mol. Its IUPAC name is N-[(3aR,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[(3aR,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
• PubChem CID: 39879794
• Molecular Formula: C22H23BrN2O3S2
• Molecular Weight: 507.48 g/mol
• Exact Mass: 506.03
• IUPAC Name: N-[(3aR,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide
• SMILES: Cc1cc(Br)cc(C)c1N1/C(=N/C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21
• InChI: InChI=1S/C22H23BrN2O3S2/c1-14-10-17(23)11-15(2)21(14)25-18-12-30(27,28)13-19(18)29-22(25)24-20(26)9-8-16-6-4-3-5-7-16/h3-7,10-11,18-19H,8-9,12-13H2,1-2H3/b24-22-/t18-,19-/m1/s1
• InChIKey: CELIYUMDELYSFX-OULXMMDFSA-N
• XLogP: 4.30
• TPSA: 66.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.48
LogP ≤ 5	4.30
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-[(3aR,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide?

The IUPAC name of N-[(3aR,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide (CID 39879794) is N-[(3aR,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide.

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

The canonical SMILES for N-[(3aR,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide is Cc1cc(Br)cc(C)c1N1/C(=N/C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21.

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

The InChIKey is CELIYUMDELYSFX-OULXMMDFSA-N. The full InChI is InChI=1S/C22H23BrN2O3S2/c1-14-10-17(23)11-15(2)21(14)25-18-12-30(27,28)13-19(18)29-22(25)24-20(26)9-8-16-6-4-3-5-7-16/h3-7,10-11,18-19H,8-9,12-13H2,1-2H3/b24-22-/t18-,19-/m1/s1.

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

N-[(3aR,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide has a molecular weight of 507.48 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aR,6aS)-3-(4-bromo-2,6-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-3-phenylpropanamide is sourced from PubChem (CID 39879794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).