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

C22H21F3N2O6S2 — CID 43838792

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

2-(3,4-dimethoxyphenyl)-N-[5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide (PubChem CID 43838792) has the molecular formula C22H21F3N2O6S2 and a molecular weight of 530.55 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-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-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
• PubChem CID: 43838792
• Molecular Formula: C22H21F3N2O6S2
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.08
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
• SMILES: COc1ccc(CC(=O)/N=C2\SC3CS(=O)(=O)CC3N2c2ccc(OC(F)(F)F)cc2)cc1OC
• InChI: InChI=1S/C22H21F3N2O6S2/c1-31-17-8-3-13(9-18(17)32-2)10-20(28)26-21-27(16-11-35(29,30)12-19(16)34-21)14-4-6-15(7-5-14)33-22(23,24)25/h3-9,16,19H,10-12H2,1-2H3/b26-21-
• InChIKey: RFXILHSPYHPWFF-QLYXXIJNSA-N
• XLogP: 3.45
• TPSA: 94.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	3.45
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-(trifluoromethoxy)phenyl]-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-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide (CID 43838792) is 2-(3,4-dimethoxyphenyl)-N-[5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-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-(trifluoromethoxy)phenyl]-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-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide is COc1ccc(CC(=O)/N=C2\SC3CS(=O)(=O)CC3N2c2ccc(OC(F)(F)F)cc2)cc1OC.

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

The InChIKey is RFXILHSPYHPWFF-QLYXXIJNSA-N. The full InChI is InChI=1S/C22H21F3N2O6S2/c1-31-17-8-3-13(9-18(17)32-2)10-20(28)26-21-27(16-11-35(29,30)12-19(16)34-21)14-4-6-15(7-5-14)33-22(23,24)25/h3-9,16,19H,10-12H2,1-2H3/b26-21-.

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

2-(3,4-dimethoxyphenyl)-N-[5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide has a molecular weight of 530.55 g/mol, XLogP of 3.45, 6 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-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide is sourced from PubChem (CID 43838792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).