N-[(5Z)-5-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide

C26H23N3O5S3 — CID 126351381

About N-[(5Z)-5-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide

N-[(5Z)-5-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide (PubChem CID 126351381) has the molecular formula C26H23N3O5S3 and a molecular weight of 553.69 g/mol. Its IUPAC name is N-[(5Z)-5-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(5Z)-5-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
• PubChem CID: 126351381
• Molecular Formula: C26H23N3O5S3
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.08
• IUPAC Name: N-[(5Z)-5-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
• SMILES: CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C26H23N3O5S3/c1-3-33-20-13-17(8-11-19(20)34-15-23(30)27-18-9-6-16(2)7-10-18)14-22-25(32)29(26(35)37-22)28-24(31)21-5-4-12-36-21/h4-14H,3,15H2,1-2H3,(H,27,30)(H,28,31)/b22-14-
• InChIKey: IIKBVSLIRHYNHR-HMAPJEAMSA-N
• XLogP: 5.02
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?

The IUPAC name of N-[(5Z)-5-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide (CID 126351381) is N-[(5Z)-5-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(5Z)-5-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[(5Z)-5-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide is CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1.

What is the InChIKey of N-[(5Z)-5-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?

The InChIKey is IIKBVSLIRHYNHR-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H23N3O5S3/c1-3-33-20-13-17(8-11-19(20)34-15-23(30)27-18-9-6-16(2)7-10-18)14-22-25(32)29(26(35)37-22)28-24(31)21-5-4-12-36-21/h4-14H,3,15H2,1-2H3,(H,27,30)(H,28,31)/b22-14-.

What are the key properties of N-[(5Z)-5-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?

N-[(5Z)-5-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 553.69 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-5-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 126351381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).