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

C33H26N2O4S2 — CID 6167913

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

benzyl (2Z)-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6167913) has the molecular formula C33H26N2O4S2 and a molecular weight of 578.72 g/mol. Its IUPAC name is benzyl (2Z)-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (2Z)-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6167913
• Molecular Formula: C33H26N2O4S2
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.13
• IUPAC Name: benzyl (2Z)-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2ccc(OCc3ccccc3)cc2)n2c(s/c(=C\c3cccs3)c2=O)=N1
• InChI: InChI=1S/C33H26N2O4S2/c1-22-29(32(37)39-21-24-11-6-3-7-12-24)30(25-14-16-26(17-15-25)38-20-23-9-4-2-5-10-23)35-31(36)28(41-33(35)34-22)19-27-13-8-18-40-27/h2-19,30H,20-21H2,1H3/b28-19-
• InChIKey: DEGJWYNUDZVIGM-USHMODERSA-N
• XLogP: 5.62
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of benzyl (2Z)-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6167913) is benzyl (2Z)-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl (2Z)-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(OCc3ccccc3)cc2)n2c(s/c(=C\c3cccs3)c2=O)=N1.

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

The InChIKey is DEGJWYNUDZVIGM-USHMODERSA-N. The full InChI is InChI=1S/C33H26N2O4S2/c1-22-29(32(37)39-21-24-11-6-3-7-12-24)30(25-14-16-26(17-15-25)38-20-23-9-4-2-5-10-23)35-31(36)28(41-33(35)34-22)19-27-13-8-18-40-27/h2-19,30H,20-21H2,1H3/b28-19-.

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

benzyl (2Z)-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 578.72 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2Z)-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6167913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).