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

C30H30Cl2N2O6S — CID 98128200

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

2-methylpropyl 2-[(2R)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3,4-dichlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98128200) has the molecular formula C30H30Cl2N2O6S and a molecular weight of 617.55 g/mol. Its IUPAC name is 2-methylpropyl 2-[(2R)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3,4-dichlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[(2R)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3,4-dichlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98128200
• Molecular Formula: C30H30Cl2N2O6S
• Molecular Weight: 617.55 g/mol
• Exact Mass: 616.12
• IUPAC Name: 2-methylpropyl 2-[(2R)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3,4-dichlorophenyl)-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)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C30H30Cl2N2O6S/c1-5-6-13-39-20-10-7-18(8-11-20)25(35)23-24(19-9-12-21(31)22(32)14-19)34(28(37)26(23)36)30-33-17(4)27(41-30)29(38)40-15-16(2)3/h7-12,14,16,24,35H,5-6,13,15H2,1-4H3/t24-/m1/s1
• InChIKey: NWPTZSUUNUHVLP-XMMPIXPASA-N
• XLogP: 7.38
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.55
LogP ≤ 5	7.38
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-[(2R)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3,4-dichlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of 2-methylpropyl 2-[(2R)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3,4-dichlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98128200) is 2-methylpropyl 2-[(2R)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3,4-dichlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for 2-methylpropyl 2-[(2R)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3,4-dichlorophenyl)-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)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1.

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

The InChIKey is NWPTZSUUNUHVLP-XMMPIXPASA-N. The full InChI is InChI=1S/C30H30Cl2N2O6S/c1-5-6-13-39-20-10-7-18(8-11-20)25(35)23-24(19-9-12-21(31)22(32)14-19)34(28(37)26(23)36)30-33-17(4)27(41-30)29(38)40-15-16(2)3/h7-12,14,16,24,35H,5-6,13,15H2,1-4H3/t24-/m1/s1.

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

2-methylpropyl 2-[(2R)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3,4-dichlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 617.55 g/mol, XLogP of 7.38, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[(2R)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3,4-dichlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98128200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).