N-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide

C30H29N3O6S2 — CID 126344136

About N-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide

N-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide (PubChem CID 126344136) has the molecular formula C30H29N3O6S2 and a molecular weight of 591.71 g/mol. Its IUPAC name is N-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
• PubChem CID: 126344136
• Molecular Formula: C30H29N3O6S2
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.15
• IUPAC Name: N-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
• SMILES: CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1
• InChI: InChI=1S/C30H29N3O6S2/c1-5-38-25-15-20(7-13-24(25)39-17-27(34)31-22-10-6-18(2)19(3)14-22)16-26-29(36)33(30(40)41-26)32-28(35)21-8-11-23(37-4)12-9-21/h6-16H,5,17H2,1-4H3,(H,31,34)(H,32,35)/b26-16+
• InChIKey: BBXGYZCAUFTEJA-WGOQTCKBSA-N
• XLogP: 5.27
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	5.27
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-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide?

The IUPAC name of N-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide (CID 126344136) is N-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide?

The canonical SMILES for N-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide is CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1.

What is the InChIKey of N-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide?

The InChIKey is BBXGYZCAUFTEJA-WGOQTCKBSA-N. The full InChI is InChI=1S/C30H29N3O6S2/c1-5-38-25-15-20(7-13-24(25)39-17-27(34)31-22-10-6-18(2)19(3)14-22)16-26-29(36)33(30(40)41-26)32-28(35)21-8-11-23(37-4)12-9-21/h6-16H,5,17H2,1-4H3,(H,31,34)(H,32,35)/b26-16+.

What are the key properties of N-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide?

N-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide has a molecular weight of 591.71 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide is sourced from PubChem (CID 126344136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).