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

C23H26N2O7S2 — CID 39737107

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

N-[(3aR,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 39737107) has the molecular formula C23H26N2O7S2 and a molecular weight of 506.60 g/mol. Its IUPAC name is N-[(3aR,6aS)-3-(2,5-dimethoxyphenyl)-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-[(3aR,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 39737107
• Molecular Formula: C23H26N2O7S2
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.12
• IUPAC Name: N-[(3aR,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(OC)c(N2/C(=N/C(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1
• InChI: InChI=1S/C23H26N2O7S2/c1-29-15-6-8-18(30-2)16(11-15)25-17-12-34(27,28)13-21(17)33-23(25)24-22(26)10-14-5-7-19(31-3)20(9-14)32-4/h5-9,11,17,21H,10,12-13H2,1-4H3/b24-23-/t17-,21-/m1/s1
• InChIKey: MFEVAZAYWCRNSA-UNNIRDPWSA-N
• XLogP: 2.57
• TPSA: 103.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(2,5-dimethoxyphenyl)-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-[(3aR,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide (CID 39737107) is N-[(3aR,6aS)-3-(2,5-dimethoxyphenyl)-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-[(3aR,6aS)-3-(2,5-dimethoxyphenyl)-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-[(3aR,6aS)-3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(OC)c(N2/C(=N/C(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1.

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

The InChIKey is MFEVAZAYWCRNSA-UNNIRDPWSA-N. The full InChI is InChI=1S/C23H26N2O7S2/c1-29-15-6-8-18(30-2)16(11-15)25-17-12-34(27,28)13-21(17)33-23(25)24-22(26)10-14-5-7-19(31-3)20(9-14)32-4/h5-9,11,17,21H,10,12-13H2,1-4H3/b24-23-/t17-,21-/m1/s1.

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

N-[(3aR,6aS)-3-(2,5-dimethoxyphenyl)-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 506.60 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aR,6aS)-3-(2,5-dimethoxyphenyl)-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 39737107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).