6-chloro-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]pyridine-3-carboxamide

C21H20ClN3O6S — CID 92968404

About 6-chloro-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]pyridine-3-carboxamide

6-chloro-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]pyridine-3-carboxamide (PubChem CID 92968404) has the molecular formula C21H20ClN3O6S and a molecular weight of 477.93 g/mol. Its IUPAC name is 6-chloro-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]pyridine-3-carboxamide
• PubChem CID: 92968404
• Molecular Formula: C21H20ClN3O6S
• Molecular Weight: 477.93 g/mol
• Exact Mass: 477.08
• IUPAC Name: 6-chloro-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]pyridine-3-carboxamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(Cl)nc3)C2=O)cc(OC)c1OC
• InChI: InChI=1S/C21H20ClN3O6S/c1-29-14-8-12(9-15(30-2)18(14)31-3)10-16-20(27)25(21(28)32-16)7-6-23-19(26)13-4-5-17(22)24-11-13/h4-5,8-11H,6-7H2,1-3H3,(H,23,26)/b16-10+
• InChIKey: AVIAMKBCRDQKDQ-MHWRWJLKSA-N
• XLogP: 3.23
• TPSA: 107.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.93
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]pyridine-3-carboxamide?

The IUPAC name of 6-chloro-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]pyridine-3-carboxamide (CID 92968404) is 6-chloro-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-chloro-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]pyridine-3-carboxamide?

The canonical SMILES for 6-chloro-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]pyridine-3-carboxamide is COc1cc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(Cl)nc3)C2=O)cc(OC)c1OC.

What is the InChIKey of 6-chloro-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]pyridine-3-carboxamide?

The InChIKey is AVIAMKBCRDQKDQ-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H20ClN3O6S/c1-29-14-8-12(9-15(30-2)18(14)31-3)10-16-20(27)25(21(28)32-16)7-6-23-19(26)13-4-5-17(22)24-11-13/h4-5,8-11H,6-7H2,1-3H3,(H,23,26)/b16-10+.

What are the key properties of 6-chloro-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]pyridine-3-carboxamide?

6-chloro-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]pyridine-3-carboxamide has a molecular weight of 477.93 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 92968404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).