prop-2-enyl 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C34H29ClN2O7S — CID 4631867

About prop-2-enyl 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4631867) has the molecular formula C34H29ClN2O7S and a molecular weight of 645.13 g/mol. Its IUPAC name is prop-2-enyl 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4631867
• Molecular Formula: C34H29ClN2O7S
• Molecular Weight: 645.13 g/mol
• Exact Mass: 644.14
• IUPAC Name: prop-2-enyl 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(Cl)cc3)C2c2ccc(OCc3ccccc3)c(OCC)c2)nc1C
• InChI: InChI=1S/C34H29ClN2O7S/c1-4-17-43-33(41)31-20(3)36-34(45-31)37-28(27(30(39)32(37)40)29(38)22-11-14-24(35)15-12-22)23-13-16-25(26(18-23)42-5-2)44-19-21-9-7-6-8-10-21/h4,6-16,18,28,38H,1,5,17,19H2,2-3H3
• InChIKey: IGDYJFNZPMTUQH-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.13
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4631867) is prop-2-enyl 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for prop-2-enyl 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for prop-2-enyl 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(Cl)cc3)C2c2ccc(OCc3ccccc3)c(OCC)c2)nc1C.

What is the InChIKey of prop-2-enyl 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is IGDYJFNZPMTUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClN2O7S/c1-4-17-43-33(41)31-20(3)36-34(45-31)37-28(27(30(39)32(37)40)29(38)22-11-14-24(35)15-12-22)23-13-16-25(26(18-23)42-5-2)44-19-21-9-7-6-8-10-21/h4,6-16,18,28,38H,1,5,17,19H2,2-3H3.

What are the key properties of prop-2-enyl 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

prop-2-enyl 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 645.13 g/mol, XLogP of 7.05, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4631867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).