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

C30H31ClN2O6S — CID 3689979

About 2-methylpropyl 2-[3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

2-methylpropyl 2-[3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3689979) has the molecular formula C30H31ClN2O6S and a molecular weight of 583.11 g/mol. Its IUPAC name is 2-methylpropyl 2-[3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 3689979
• Molecular Formula: C30H31ClN2O6S
• Molecular Weight: 583.11 g/mol
• Exact Mass: 582.16
• IUPAC Name: 2-methylpropyl 2-[3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-chlorophenyl)-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(C)C)s3)C2c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C30H31ClN2O6S/c1-5-6-15-38-22-13-9-20(10-14-22)25(34)23-24(19-7-11-21(31)12-8-19)33(28(36)26(23)35)30-32-18(4)27(40-30)29(37)39-16-17(2)3/h7-14,17,24,34H,5-6,15-16H2,1-4H3
• InChIKey: LSHXMJMVFNFJLO-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.11
LogP ≤ 5	6.72
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 2-methylpropyl 2-[3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of 2-methylpropyl 2-[3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3689979) is 2-methylpropyl 2-[3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for 2-methylpropyl 2-[3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-chlorophenyl)-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(C)C)s3)C2c2ccc(Cl)cc2)cc1.

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

The InChIKey is LSHXMJMVFNFJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O6S/c1-5-6-15-38-22-13-9-20(10-14-22)25(34)23-24(19-7-11-21(31)12-8-19)33(28(36)26(23)35)30-32-18(4)27(40-30)29(37)39-16-17(2)3/h7-14,17,24,34H,5-6,15-16H2,1-4H3.

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

2-methylpropyl 2-[3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 583.11 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3689979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).