ethyl 2-[4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C30H30N2O7S — CID 3257673

About ethyl 2-[4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3257673) has the molecular formula C30H30N2O7S and a molecular weight of 562.64 g/mol. Its IUPAC name is ethyl 2-[4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 3257673
• Molecular Formula: C30H30N2O7S
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.18
• IUPAC Name: ethyl 2-[4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOc1ccc(C2C(=C(O)c3cccc(OCCC)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1
• InChI: InChI=1S/C30H30N2O7S/c1-5-15-38-21-13-11-19(12-14-21)24-23(25(33)20-9-8-10-22(17-20)39-16-6-2)26(34)28(35)32(24)30-31-18(4)27(40-30)29(36)37-7-3/h5,8-14,17,24,33H,1,6-7,15-16H2,2-4H3
• InChIKey: DDSVCKIURKIZFN-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3257673) is ethyl 2-[4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOc1ccc(C2C(=C(O)c3cccc(OCCC)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1.

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

The InChIKey is DDSVCKIURKIZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O7S/c1-5-15-38-21-13-11-19(12-14-21)24-23(25(33)20-9-8-10-22(17-20)39-16-6-2)26(34)28(35)32(24)30-31-18(4)27(40-30)29(36)37-7-3/h5,8-14,17,24,33H,1,6-7,15-16H2,2-4H3.

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

ethyl 2-[4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 562.64 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3257673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).