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

C27H25ClN2O6S — CID 98128727

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

methyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-chlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98128727) has the molecular formula C27H25ClN2O6S and a molecular weight of 541.03 g/mol. Its IUPAC name is methyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-chlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-chlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98128727
• Molecular Formula: C27H25ClN2O6S
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.11
• IUPAC Name: methyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-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)OC)s3)[C@H]2c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C27H25ClN2O6S/c1-4-5-13-36-19-11-9-16(10-12-19)22(31)20-21(17-7-6-8-18(28)14-17)30(25(33)23(20)32)27-29-15(2)24(37-27)26(34)35-3/h6-12,14,21,31H,4-5,13H2,1-3H3/t21-/m0/s1
• InChIKey: HEFHXULAHVICKU-NRFANRHFSA-N
• XLogP: 5.70
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	5.70
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 methyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-chlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-chlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98128727) is methyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-chlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-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)OC)s3)[C@H]2c2cccc(Cl)c2)cc1.

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

The InChIKey is HEFHXULAHVICKU-NRFANRHFSA-N. The full InChI is InChI=1S/C27H25ClN2O6S/c1-4-5-13-36-19-11-9-16(10-12-19)22(31)20-21(17-7-6-8-18(28)14-17)30(25(33)23(20)32)27-29-15(2)24(37-27)26(34)35-3/h6-12,14,21,31H,4-5,13H2,1-3H3/t21-/m0/s1.

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

methyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-chlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 541.03 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-chlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98128727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).