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

C21H20Cl2N2O5S2 — CID 43838435

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

N-[3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 43838435) has the molecular formula C21H20Cl2N2O5S2 and a molecular weight of 515.44 g/mol. Its IUPAC name is N-[3-(2,3-dichlorophenyl)-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-[3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 43838435
• Molecular Formula: C21H20Cl2N2O5S2
• Molecular Weight: 515.44 g/mol
• Exact Mass: 514.02
• IUPAC Name: N-[3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)/N=C2\SC3CS(=O)(=O)CC3N2c2cccc(Cl)c2Cl)cc1OC
• InChI: InChI=1S/C21H20Cl2N2O5S2/c1-29-16-7-6-12(8-17(16)30-2)9-19(26)24-21-25(14-5-3-4-13(22)20(14)23)15-10-32(27,28)11-18(15)31-21/h3-8,15,18H,9-11H2,1-2H3/b24-21-
• InChIKey: HDOXNSPCMMVTSK-FLFQWRMESA-N
• XLogP: 3.85
• TPSA: 85.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	3.85
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-[3-(2,3-dichlorophenyl)-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-[3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide (CID 43838435) is N-[3-(2,3-dichlorophenyl)-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-[3-(2,3-dichlorophenyl)-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-[3-(2,3-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)/N=C2\SC3CS(=O)(=O)CC3N2c2cccc(Cl)c2Cl)cc1OC.

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

The InChIKey is HDOXNSPCMMVTSK-FLFQWRMESA-N. The full InChI is InChI=1S/C21H20Cl2N2O5S2/c1-29-16-7-6-12(8-17(16)30-2)9-19(26)24-21-25(14-5-3-4-13(22)20(14)23)15-10-32(27,28)11-18(15)31-21/h3-8,15,18H,9-11H2,1-2H3/b24-21-.

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

N-[3-(2,3-dichlorophenyl)-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 515.44 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,3-dichlorophenyl)-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 43838435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).