prop-2-enyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C35H32N2O7S — CID 98128664

About prop-2-enyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98128664) has the molecular formula C35H32N2O7S and a molecular weight of 624.72 g/mol. Its IUPAC name is prop-2-enyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98128664
• Molecular Formula: C35H32N2O7S
• Molecular Weight: 624.72 g/mol
• Exact Mass: 624.19
• IUPAC Name: prop-2-enyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OCCCC)cc3)[C@@H]2c2cccc(Oc3ccccc3)c2)nc1C
• InChI: InChI=1S/C35H32N2O7S/c1-4-6-20-42-25-17-15-23(16-18-25)30(38)28-29(24-11-10-14-27(21-24)44-26-12-8-7-9-13-26)37(33(40)31(28)39)35-36-22(3)32(45-35)34(41)43-19-5-2/h5,7-18,21,29,38H,2,4,6,19-20H2,1,3H3/t29-/m0/s1
• InChIKey: IAKGBFFEQISEAD-LJAQVGFWSA-N
• XLogP: 7.39
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.72
LogP ≤ 5	7.39
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': 'Aliphatic_long_chain', '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-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98128664) is prop-2-enyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for prop-2-enyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for prop-2-enyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OCCCC)cc3)[C@@H]2c2cccc(Oc3ccccc3)c2)nc1C.

What is the InChIKey of prop-2-enyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is IAKGBFFEQISEAD-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H32N2O7S/c1-4-6-20-42-25-17-15-23(16-18-25)30(38)28-29(24-11-10-14-27(21-24)44-26-12-8-7-9-13-26)37(33(40)31(28)39)35-36-22(3)32(45-35)34(41)43-19-5-2/h5,7-18,21,29,38H,2,4,6,19-20H2,1,3H3/t29-/m0/s1.

What are the key properties of prop-2-enyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

prop-2-enyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 624.72 g/mol, XLogP of 7.39, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98128664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).