benzyl 7-methyl-3-oxo-5-(4-propoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H26N2O4S2 — CID 4626932

About benzyl 7-methyl-3-oxo-5-(4-propoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl 7-methyl-3-oxo-5-(4-propoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4626932) has the molecular formula C29H26N2O4S2 and a molecular weight of 530.67 g/mol. Its IUPAC name is benzyl 7-methyl-3-oxo-5-(4-propoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 7-methyl-3-oxo-5-(4-propoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4626932
• Molecular Formula: C29H26N2O4S2
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.13
• IUPAC Name: benzyl 7-methyl-3-oxo-5-(4-propoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1ccc(C2C(C(=O)OCc3ccccc3)=C(C)N=c3sc(=Cc4cccs4)c(=O)n32)cc1
• InChI: InChI=1S/C29H26N2O4S2/c1-3-15-34-22-13-11-21(12-14-22)26-25(28(33)35-18-20-8-5-4-6-9-20)19(2)30-29-31(26)27(32)24(37-29)17-23-10-7-16-36-23/h4-14,16-17,26H,3,15,18H2,1-2H3
• InChIKey: VPDBSSAFSUXFAX-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of benzyl 7-methyl-3-oxo-5-(4-propoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4626932) is benzyl 7-methyl-3-oxo-5-(4-propoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl 7-methyl-3-oxo-5-(4-propoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1ccc(C2C(C(=O)OCc3ccccc3)=C(C)N=c3sc(=Cc4cccs4)c(=O)n32)cc1.

What is the InChIKey of benzyl 7-methyl-3-oxo-5-(4-propoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VPDBSSAFSUXFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4S2/c1-3-15-34-22-13-11-21(12-14-22)26-25(28(33)35-18-20-8-5-4-6-9-20)19(2)30-29-31(26)27(32)24(37-29)17-23-10-7-16-36-23/h4-14,16-17,26H,3,15,18H2,1-2H3.

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

benzyl 7-methyl-3-oxo-5-(4-propoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 530.67 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 7-methyl-3-oxo-5-(4-propoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4626932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).