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

C16H17N3O5S2 — CID 4870684

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

2-cyano-N-[3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide (PubChem CID 4870684) has the molecular formula C16H17N3O5S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-cyano-N-[3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide.

Molecular Properties

• Compound Name: 2-cyano-N-[3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
• PubChem CID: 4870684
• Molecular Formula: C16H17N3O5S2
• Molecular Weight: 395.46 g/mol
• Exact Mass: 395.06
• IUPAC Name: 2-cyano-N-[3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
• SMILES: COc1ccc(OC)c(N2/C(=N/C(=O)CC#N)SC3CS(=O)(=O)CC32)c1
• InChI: InChI=1S/C16H17N3O5S2/c1-23-10-3-4-13(24-2)11(7-10)19-12-8-26(21,22)9-14(12)25-16(19)18-15(20)5-6-17/h3-4,7,12,14H,5,8-9H2,1-2H3/b18-16-
• InChIKey: HTPCSSOBMROOSE-VLGSPTGOSA-N
• XLogP: 1.22
• TPSA: 109.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.46
LogP ≤ 5	1.22
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-cyano-N-[3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide?

The IUPAC name of 2-cyano-N-[3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide (CID 4870684) is 2-cyano-N-[3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide.

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

The canonical SMILES for 2-cyano-N-[3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide is COc1ccc(OC)c(N2/C(=N/C(=O)CC#N)SC3CS(=O)(=O)CC32)c1.

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

The InChIKey is HTPCSSOBMROOSE-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H17N3O5S2/c1-23-10-3-4-13(24-2)11(7-10)19-12-8-26(21,22)9-14(12)25-16(19)18-15(20)5-6-17/h3-4,7,12,14H,5,8-9H2,1-2H3/b18-16-.

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

2-cyano-N-[3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide has a molecular weight of 395.46 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[3-(2,5-dimethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide is sourced from PubChem (CID 4870684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).