methyl 2-[(2S,3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C35H34N2O6S — CID 98382535

About methyl 2-[(2S,3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[(2S,3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98382535) has the molecular formula C35H34N2O6S and a molecular weight of 610.73 g/mol. Its IUPAC name is methyl 2-[(2S,3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(2S,3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98382535
• Molecular Formula: C35H34N2O6S
• Molecular Weight: 610.73 g/mol
• Exact Mass: 610.21
• IUPAC Name: methyl 2-[(2S,3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C
• InChI: InChI=1S/C35H34N2O6S/c1-20-18-24(14-17-26(20)43-19-22-10-8-7-9-11-22)29(38)27-28(23-12-15-25(16-13-23)35(3,4)5)37(32(40)30(27)39)34-36-21(2)31(44-34)33(41)42-6/h7-18,28,38H,19H2,1-6H3/b29-27+/t28-/m0/s1
• InChIKey: BZQKCDGEJVZXGW-TXTDGAROSA-N
• XLogP: 7.05
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.73
LogP ≤ 5	7.05
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': '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,3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[(2S,3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98382535) is methyl 2-[(2S,3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[(2S,3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[(2S,3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C.

What is the InChIKey of methyl 2-[(2S,3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is BZQKCDGEJVZXGW-TXTDGAROSA-N. The full InChI is InChI=1S/C35H34N2O6S/c1-20-18-24(14-17-26(20)43-19-22-10-8-7-9-11-22)29(38)27-28(23-12-15-25(16-13-23)35(3,4)5)37(32(40)30(27)39)34-36-21(2)31(44-34)33(41)42-6/h7-18,28,38H,19H2,1-6H3/b29-27+/t28-/m0/s1.

What are the key properties of methyl 2-[(2S,3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

methyl 2-[(2S,3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 610.73 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98382535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).