N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide

C19H20N4O6S3 — CID 55821993

About N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide

N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide (PubChem CID 55821993) has the molecular formula C19H20N4O6S3 and a molecular weight of 496.59 g/mol. Its IUPAC name is N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
• PubChem CID: 55821993
• Molecular Formula: C19H20N4O6S3
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.05
• IUPAC Name: N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
• SMILES: COc1cc(/C=C2\SC(=O)N(CCNC(=O)CSc3nncs3)C2=O)cc(OC)c1OC
• InChI: InChI=1S/C19H20N4O6S3/c1-27-12-6-11(7-13(28-2)16(12)29-3)8-14-17(25)23(19(26)32-14)5-4-20-15(24)9-30-18-22-21-10-31-18/h6-8,10H,4-5,9H2,1-3H3,(H,20,24)/b14-8-
• InChIKey: CDOOGXDQLLHMML-ZSOIEALJSA-N
• XLogP: 2.51
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?

The IUPAC name of N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide (CID 55821993) is N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide.

What is the SMILES notation for N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?

The canonical SMILES for N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide is COc1cc(/C=C2\SC(=O)N(CCNC(=O)CSc3nncs3)C2=O)cc(OC)c1OC.

What is the InChIKey of N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?

The InChIKey is CDOOGXDQLLHMML-ZSOIEALJSA-N. The full InChI is InChI=1S/C19H20N4O6S3/c1-27-12-6-11(7-13(28-2)16(12)29-3)8-14-17(25)23(19(26)32-14)5-4-20-15(24)9-30-18-22-21-10-31-18/h6-8,10H,4-5,9H2,1-3H3,(H,20,24)/b14-8-.

What are the key properties of N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?

N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide has a molecular weight of 496.59 g/mol, XLogP of 2.51, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide is sourced from PubChem (CID 55821993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).