benzyl 2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H30N2O5S2 — CID 5118220

About benzyl 2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl 2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5118220) has the molecular formula C32H30N2O5S2 and a molecular weight of 586.74 g/mol. Its IUPAC name is benzyl 2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5118220
• Molecular Formula: C32H30N2O5S2
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.16
• IUPAC Name: benzyl 2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccc(C=c2sc3n(c2=O)C(c2ccc(SC)cc2)C(C(=O)OCc2ccccc2)=C(C)N=3)cc1OC
• InChI: InChI=1S/C32H30N2O5S2/c1-5-38-25-16-11-22(17-26(25)37-3)18-27-30(35)34-29(23-12-14-24(40-4)15-13-23)28(20(2)33-32(34)41-27)31(36)39-19-21-9-7-6-8-10-21/h6-18,29H,5,19H2,1-4H3
• InChIKey: FBHOOEDWQRFOKX-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 79.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of benzyl 2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5118220) is benzyl 2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl 2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc(C=c2sc3n(c2=O)C(c2ccc(SC)cc2)C(C(=O)OCc2ccccc2)=C(C)N=3)cc1OC.

What is the InChIKey of benzyl 2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is FBHOOEDWQRFOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O5S2/c1-5-38-25-16-11-22(17-26(25)37-3)18-27-30(35)34-29(23-12-14-24(40-4)15-13-23)28(20(2)33-32(34)41-27)31(36)39-19-21-9-7-6-8-10-21/h6-18,29H,5,19H2,1-4H3.

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

benzyl 2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 586.74 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5118220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).