N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

C26H23N5O6S2 — CID 6218335

About N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 6218335) has the molecular formula C26H23N5O6S2 and a molecular weight of 565.63 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
• PubChem CID: 6218335
• Molecular Formula: C26H23N5O6S2
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.11
• IUPAC Name: N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
• SMILES: COc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3oc4ccccc4c3CSc3ncn[nH]3)C2=O)cc1OC
• InChI: InChI=1S/C26H23N5O6S2/c1-35-19-8-7-15(11-20(19)36-2)12-21-24(33)31(26(34)39-21)10-9-27-23(32)22-17(13-38-25-28-14-29-30-25)16-5-3-4-6-18(16)37-22/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,27,32)(H,28,29,30)/b21-12-
• InChIKey: NGSNZIDGEYLSJQ-MTJSOVHGSA-N
• XLogP: 4.33
• TPSA: 139.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?

The IUPAC name of N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (CID 6218335) is N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is COc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3oc4ccccc4c3CSc3ncn[nH]3)C2=O)cc1OC.

What is the InChIKey of N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?

The InChIKey is NGSNZIDGEYLSJQ-MTJSOVHGSA-N. The full InChI is InChI=1S/C26H23N5O6S2/c1-35-19-8-7-15(11-20(19)36-2)12-21-24(33)31(26(34)39-21)10-9-27-23(32)22-17(13-38-25-28-14-29-30-25)16-5-3-4-6-18(16)37-22/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,27,32)(H,28,29,30)/b21-12-.

What are the key properties of N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?

N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 565.63 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 6218335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).