ethyl 2-[(4-butoxyphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H30N2O6S — CID 3388151

About ethyl 2-[(4-butoxyphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-[(4-butoxyphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3388151) has the molecular formula C29H30N2O6S and a molecular weight of 534.63 g/mol. Its IUPAC name is ethyl 2-[(4-butoxyphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(4-butoxyphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3388151
• Molecular Formula: C29H30N2O6S
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.18
• IUPAC Name: ethyl 2-[(4-butoxyphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCCOc1ccc(C=c2sc3n(c2=O)C(c2ccc(C(=O)OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1
• InChI: InChI=1S/C29H30N2O6S/c1-5-7-16-37-22-14-8-19(9-15-22)17-23-26(32)31-25(20-10-12-21(13-11-20)27(33)35-4)24(28(34)36-6-2)18(3)30-29(31)38-23/h8-15,17,25H,5-7,16H2,1-4H3
• InChIKey: ZAYFRJCSFFKNNM-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-butoxyphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[(4-butoxyphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3388151) is ethyl 2-[(4-butoxyphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-[(4-butoxyphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[(4-butoxyphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCOc1ccc(C=c2sc3n(c2=O)C(c2ccc(C(=O)OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1.

What is the InChIKey of ethyl 2-[(4-butoxyphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is ZAYFRJCSFFKNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6S/c1-5-7-16-37-22-14-8-19(9-15-22)17-23-26(32)31-25(20-10-12-21(13-11-20)27(33)35-4)24(28(34)36-6-2)18(3)30-29(31)38-23/h8-15,17,25H,5-7,16H2,1-4H3.

What are the key properties of ethyl 2-[(4-butoxyphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 2-[(4-butoxyphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 534.63 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4-butoxyphenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3388151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).