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

C30H30N2O7S — CID 98128661

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

prop-2-enyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98128661) has the molecular formula C30H30N2O7S and a molecular weight of 562.64 g/mol. Its IUPAC name is prop-2-enyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98128661
• Molecular Formula: C30H30N2O7S
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.18
• IUPAC Name: prop-2-enyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-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(OCCCC)cc3)[C@@H]2c2ccc(OC)cc2)nc1C
• InChI: InChI=1S/C30H30N2O7S/c1-5-7-17-38-22-14-10-20(11-15-22)25(33)23-24(19-8-12-21(37-4)13-9-19)32(28(35)26(23)34)30-31-18(3)27(40-30)29(36)39-16-6-2/h6,8-15,24,33H,2,5,7,16-17H2,1,3-4H3/t24-/m0/s1
• InChIKey: JMDWTFSNJILMCY-DEOSSOPVSA-N
• XLogP: 5.61
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	5.61
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-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98128661) is prop-2-enyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for prop-2-enyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-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(OCCCC)cc3)[C@@H]2c2ccc(OC)cc2)nc1C.

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

The InChIKey is JMDWTFSNJILMCY-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H30N2O7S/c1-5-7-17-38-22-14-10-20(11-15-22)25(33)23-24(19-8-12-21(37-4)13-9-19)32(28(35)26(23)34)30-31-18(3)27(40-30)29(36)39-16-6-2/h6,8-15,24,33H,2,5,7,16-17H2,1,3-4H3/t24-/m0/s1.

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

prop-2-enyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 562.64 g/mol, XLogP of 5.61, 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-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98128661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).