ethyl 2-[3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C32H27N3O8S — CID 4978010

About ethyl 2-[3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4978010) has the molecular formula C32H27N3O8S and a molecular weight of 613.65 g/mol. Its IUPAC name is ethyl 2-[3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4978010
• Molecular Formula: C32H27N3O8S
• Molecular Weight: 613.65 g/mol
• Exact Mass: 613.15
• IUPAC Name: ethyl 2-[3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OCc4ccccc4)c(C)c3)C2c2cccc([N+](=O)[O-])c2)nc1C
• InChI: InChI=1S/C32H27N3O8S/c1-4-42-31(39)29-19(3)33-32(44-29)34-26(21-11-8-12-23(16-21)35(40)41)25(28(37)30(34)38)27(36)22-13-14-24(18(2)15-22)43-17-20-9-6-5-7-10-20/h5-16,26,36H,4,17H2,1-3H3
• InChIKey: IZPONIVBIWBCRU-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 149.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.65
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4978010) is ethyl 2-[3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OCc4ccccc4)c(C)c3)C2c2cccc([N+](=O)[O-])c2)nc1C.

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

The InChIKey is IZPONIVBIWBCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O8S/c1-4-42-31(39)29-19(3)33-32(44-29)34-26(21-11-8-12-23(16-21)35(40)41)25(28(37)30(34)38)27(36)22-13-14-24(18(2)15-22)43-17-20-9-6-5-7-10-20/h5-16,26,36H,4,17H2,1-3H3.

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

ethyl 2-[3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 613.65 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4978010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).