ethyl 2-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C31H34N2O7S — CID 4630603

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

ethyl 2-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4630603) has the molecular formula C31H34N2O7S and a molecular weight of 578.69 g/mol. Its IUPAC name is ethyl 2-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4630603
• Molecular Formula: C31H34N2O7S
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.21
• IUPAC Name: ethyl 2-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2c2ccc(OCCC(C)C)c(OCC)c2)nc1C
• InChI: InChI=1S/C31H34N2O7S/c1-6-38-23-17-21(13-14-22(23)40-16-15-18(3)4)25-24(26(34)20-11-9-8-10-12-20)27(35)29(36)33(25)31-32-19(5)28(41-31)30(37)39-7-2/h8-14,17-18,25,34H,6-7,15-16H2,1-5H3
• InChIKey: OBCLEEOYWHLUGV-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	6.08
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4630603) is ethyl 2-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2c2ccc(OCCC(C)C)c(OCC)c2)nc1C.

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

The InChIKey is OBCLEEOYWHLUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O7S/c1-6-38-23-17-21(13-14-22(23)40-16-15-18(3)4)25-24(26(34)20-11-9-8-10-12-20)27(35)29(36)33(25)31-32-19(5)28(41-31)30(37)39-7-2/h8-14,17-18,25,34H,6-7,15-16H2,1-5H3.

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

ethyl 2-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 578.69 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4630603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).