ethyl 2-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C28H27ClN2O5S — CID 6007162

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

ethyl 2-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6007162) has the molecular formula C28H27ClN2O5S and a molecular weight of 539.05 g/mol. Its IUPAC name is ethyl 2-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6007162
• Molecular Formula: C28H27ClN2O5S
• Molecular Weight: 539.05 g/mol
• Exact Mass: 538.13
• IUPAC Name: ethyl 2-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2ccc(C(C)(C)C)cc2)nc1C
• InChI: InChI=1S/C28H27ClN2O5S/c1-6-36-26(35)24-15(2)30-27(37-24)31-21(16-7-11-18(12-8-16)28(3,4)5)20(23(33)25(31)34)22(32)17-9-13-19(29)14-10-17/h7-14,21,32H,6H2,1-5H3/b22-20+
• InChIKey: YEXQATKHFCRDHI-LSDHQDQOSA-N
• XLogP: 6.21
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.05
LogP ≤ 5	6.21
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 ethyl 2-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6007162) is ethyl 2-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2ccc(C(C)(C)C)cc2)nc1C.

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

The InChIKey is YEXQATKHFCRDHI-LSDHQDQOSA-N. The full InChI is InChI=1S/C28H27ClN2O5S/c1-6-36-26(35)24-15(2)30-27(37-24)31-21(16-7-11-18(12-8-16)28(3,4)5)20(23(33)25(31)34)22(32)17-9-13-19(29)14-10-17/h7-14,21,32H,6H2,1-5H3/b22-20+.

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

ethyl 2-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 539.05 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6007162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).