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

C29H27BrN2O6S — CID 3289109

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

prop-2-enyl 2-[2-(3-bromophenyl)-3-[(3-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3289109) has the molecular formula C29H27BrN2O6S and a molecular weight of 611.51 g/mol. Its IUPAC name is prop-2-enyl 2-[2-(3-bromophenyl)-3-[(3-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[2-(3-bromophenyl)-3-[(3-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 3289109
• Molecular Formula: C29H27BrN2O6S
• Molecular Weight: 611.51 g/mol
• Exact Mass: 610.08
• IUPAC Name: prop-2-enyl 2-[2-(3-bromophenyl)-3-[(3-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3cccc(OCCCC)c3)C2c2cccc(Br)c2)nc1C
• InChI: InChI=1S/C29H27BrN2O6S/c1-4-6-14-37-21-12-8-10-19(16-21)24(33)22-23(18-9-7-11-20(30)15-18)32(27(35)25(22)34)29-31-17(3)26(39-29)28(36)38-13-5-2/h5,7-12,15-16,23,33H,2,4,6,13-14H2,1,3H3
• InChIKey: QCKVWHAGDDPPMJ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.51
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[2-(3-bromophenyl)-3-[(3-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[2-(3-bromophenyl)-3-[(3-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3289109) is prop-2-enyl 2-[2-(3-bromophenyl)-3-[(3-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for prop-2-enyl 2-[2-(3-bromophenyl)-3-[(3-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3cccc(OCCCC)c3)C2c2cccc(Br)c2)nc1C.

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

The InChIKey is QCKVWHAGDDPPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN2O6S/c1-4-6-14-37-21-12-8-10-19(16-21)24(33)22-23(18-9-7-11-20(30)15-18)32(27(35)25(22)34)29-31-17(3)26(39-29)28(36)38-13-5-2/h5,7-12,15-16,23,33H,2,4,6,13-14H2,1,3H3.

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

prop-2-enyl 2-[2-(3-bromophenyl)-3-[(3-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 611.51 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[2-(3-bromophenyl)-3-[(3-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3289109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).