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

C28H28N2O6S2 — CID 43839031

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

2-(3,4-dimethoxyphenyl)-N-[5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide (PubChem CID 43839031) has the molecular formula C28H28N2O6S2 and a molecular weight of 552.67 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
• PubChem CID: 43839031
• Molecular Formula: C28H28N2O6S2
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.14
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
• SMILES: COc1ccc(CC(=O)/N=C2\SC3CS(=O)(=O)CC3N2c2ccc(OCc3ccccc3)cc2)cc1OC
• InChI: InChI=1S/C28H28N2O6S2/c1-34-24-13-8-20(14-25(24)35-2)15-27(31)29-28-30(23-17-38(32,33)18-26(23)37-28)21-9-11-22(12-10-21)36-16-19-6-4-3-5-7-19/h3-14,23,26H,15-18H2,1-2H3/b29-28-
• InChIKey: XLFSPUCRNYNLFJ-ZIADKAODSA-N
• XLogP: 4.13
• TPSA: 94.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide (CID 43839031) is 2-(3,4-dimethoxyphenyl)-N-[5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide.

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

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide is COc1ccc(CC(=O)/N=C2\SC3CS(=O)(=O)CC3N2c2ccc(OCc3ccccc3)cc2)cc1OC.

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

The InChIKey is XLFSPUCRNYNLFJ-ZIADKAODSA-N. The full InChI is InChI=1S/C28H28N2O6S2/c1-34-24-13-8-20(14-25(24)35-2)15-27(31)29-28-30(23-17-38(32,33)18-26(23)37-28)21-9-11-22(12-10-21)36-16-19-6-4-3-5-7-19/h3-14,23,26H,15-18H2,1-2H3/b29-28-.

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

2-(3,4-dimethoxyphenyl)-N-[5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide has a molecular weight of 552.67 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N-[5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide is sourced from PubChem (CID 43839031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).