methyl 2-[(2S)-2-(4-tert-butylphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C27H25FN2O5S — CID 40984517

About methyl 2-[(2S)-2-(4-tert-butylphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[(2S)-2-(4-tert-butylphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 40984517) has the molecular formula C27H25FN2O5S and a molecular weight of 508.57 g/mol. Its IUPAC name is methyl 2-[(2S)-2-(4-tert-butylphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(2S)-2-(4-tert-butylphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 40984517
• Molecular Formula: C27H25FN2O5S
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.15
• IUPAC Name: methyl 2-[(2S)-2-(4-tert-butylphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(F)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C
• InChI: InChI=1S/C27H25FN2O5S/c1-14-23(25(34)35-5)36-26(29-14)30-20(15-6-10-17(11-7-15)27(2,3)4)19(22(32)24(30)33)21(31)16-8-12-18(28)13-9-16/h6-13,20,31H,1-5H3/t20-/m0/s1
• InChIKey: RFWLPLWKLGRLBS-FQEVSTJZSA-N
• XLogP: 5.30
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-2-(4-tert-butylphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[(2S)-2-(4-tert-butylphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 40984517) is methyl 2-[(2S)-2-(4-tert-butylphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[(2S)-2-(4-tert-butylphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(F)cc3)[C@@H]2c2ccc(C(C)(C)C)cc2)nc1C.

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

The InChIKey is RFWLPLWKLGRLBS-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H25FN2O5S/c1-14-23(25(34)35-5)36-26(29-14)30-20(15-6-10-17(11-7-15)27(2,3)4)19(22(32)24(30)33)21(31)16-8-12-18(28)13-9-16/h6-13,20,31H,1-5H3/t20-/m0/s1.

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

methyl 2-[(2S)-2-(4-tert-butylphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 508.57 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S)-2-(4-tert-butylphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 40984517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).