ethyl 2-[(3E)-2-(3-chlorophenyl)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C28H25ClN2O6S — CID 6085669

About ethyl 2-[(3E)-2-(3-chlorophenyl)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(3E)-2-(3-chlorophenyl)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6085669) has the molecular formula C28H25ClN2O6S and a molecular weight of 553.04 g/mol. Its IUPAC name is ethyl 2-[(3E)-2-(3-chlorophenyl)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3E)-2-(3-chlorophenyl)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6085669
• Molecular Formula: C28H25ClN2O6S
• Molecular Weight: 553.04 g/mol
• Exact Mass: 552.11
• IUPAC Name: ethyl 2-[(3E)-2-(3-chlorophenyl)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)C2c2cccc(Cl)c2)c(C)c1
• InChI: InChI=1S/C28H25ClN2O6S/c1-5-12-37-19-10-11-20(15(3)13-19)23(32)21-22(17-8-7-9-18(29)14-17)31(26(34)24(21)33)28-30-16(4)25(38-28)27(35)36-6-2/h5,7-11,13-14,22,32H,1,6,12H2,2-4H3/b23-21+
• InChIKey: QVZOBFRSLBXXAW-XTQSDGFTSA-N
• XLogP: 5.78
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.04
LogP ≤ 5	5.78
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3E)-2-(3-chlorophenyl)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(3E)-2-(3-chlorophenyl)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6085669) is ethyl 2-[(3E)-2-(3-chlorophenyl)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[(3E)-2-(3-chlorophenyl)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[(3E)-2-(3-chlorophenyl)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)C2c2cccc(Cl)c2)c(C)c1.

What is the InChIKey of ethyl 2-[(3E)-2-(3-chlorophenyl)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is QVZOBFRSLBXXAW-XTQSDGFTSA-N. The full InChI is InChI=1S/C28H25ClN2O6S/c1-5-12-37-19-10-11-20(15(3)13-19)23(32)21-22(17-8-7-9-18(29)14-17)31(26(34)24(21)33)28-30-16(4)25(38-28)27(35)36-6-2/h5,7-11,13-14,22,32H,1,6,12H2,2-4H3/b23-21+.

What are the key properties of ethyl 2-[(3E)-2-(3-chlorophenyl)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[(3E)-2-(3-chlorophenyl)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 553.04 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3E)-2-(3-chlorophenyl)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6085669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).