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

C28H27BrN2O6S — CID 98128516

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

ethyl 2-[(2S)-2-(4-bromophenyl)-3-[(4-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98128516) has the molecular formula C28H27BrN2O6S and a molecular weight of 599.50 g/mol. Its IUPAC name is ethyl 2-[(2S)-2-(4-bromophenyl)-3-[(4-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2S)-2-(4-bromophenyl)-3-[(4-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98128516
• Molecular Formula: C28H27BrN2O6S
• Molecular Weight: 599.50 g/mol
• Exact Mass: 598.08
• IUPAC Name: ethyl 2-[(2S)-2-(4-bromophenyl)-3-[(4-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C28H27BrN2O6S/c1-4-6-15-37-20-13-9-18(10-14-20)23(32)21-22(17-7-11-19(29)12-8-17)31(26(34)24(21)33)28-30-16(3)25(38-28)27(35)36-5-2/h7-14,22,32H,4-6,15H2,1-3H3/t22-/m0/s1
• InChIKey: ZMZZYOGSVPIMCI-QFIPXVFZSA-N
• XLogP: 6.20
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.50
LogP ≤ 5	6.20
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-2-(4-bromophenyl)-3-[(4-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(2S)-2-(4-bromophenyl)-3-[(4-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98128516) is ethyl 2-[(2S)-2-(4-bromophenyl)-3-[(4-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[(2S)-2-(4-bromophenyl)-3-[(4-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@H]2c2ccc(Br)cc2)cc1.

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

The InChIKey is ZMZZYOGSVPIMCI-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H27BrN2O6S/c1-4-6-15-37-20-13-9-18(10-14-20)23(32)21-22(17-7-11-19(29)12-8-17)31(26(34)24(21)33)28-30-16(3)25(38-28)27(35)36-5-2/h7-14,22,32H,4-6,15H2,1-3H3/t22-/m0/s1.

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

ethyl 2-[(2S)-2-(4-bromophenyl)-3-[(4-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 599.50 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2S)-2-(4-bromophenyl)-3-[(4-butoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98128516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).