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

C34H40N2O8S — CID 98128572

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

ethyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98128572) has the molecular formula C34H40N2O8S and a molecular weight of 636.77 g/mol. Its IUPAC name is ethyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98128572
• Molecular Formula: C34H40N2O8S
• Molecular Weight: 636.77 g/mol
• Exact Mass: 636.25
• IUPAC Name: ethyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-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(OCCC(C)C)c(OC)c2)cc1
• InChI: InChI=1S/C34H40N2O8S/c1-7-9-17-43-24-13-10-22(11-14-24)29(37)27-28(23-12-15-25(26(19-23)41-6)44-18-16-20(3)4)36(32(39)30(27)38)34-35-21(5)31(45-34)33(40)42-8-2/h10-15,19-20,28,37H,7-9,16-18H2,1-6H3/t28-/m0/s1
• InChIKey: BOONKEQIGDSROY-NDEPHWFRSA-N
• XLogP: 6.87
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.77
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of ethyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98128572) is ethyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-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(OCCC(C)C)c(OC)c2)cc1.

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

The InChIKey is BOONKEQIGDSROY-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H40N2O8S/c1-7-9-17-43-24-13-10-22(11-14-24)29(37)27-28(23-12-15-25(26(19-23)41-6)44-18-16-20(3)4)36(32(39)30(27)38)34-35-21(5)31(45-34)33(40)42-8-2/h10-15,19-20,28,37H,7-9,16-18H2,1-6H3/t28-/m0/s1.

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

ethyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 636.77 g/mol, XLogP of 6.87, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2S)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98128572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).