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

C38H32N2O5S — CID 4630129

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

benzyl 2-cinnamylidene-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4630129) has the molecular formula C38H32N2O5S and a molecular weight of 628.75 g/mol. Its IUPAC name is benzyl 2-cinnamylidene-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-cinnamylidene-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4630129
• Molecular Formula: C38H32N2O5S
• Molecular Weight: 628.75 g/mol
• Exact Mass: 628.20
• IUPAC Name: benzyl 2-cinnamylidene-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1cc(C2C(C(=O)OCc3ccccc3)=C(C)N=c3sc(=CC=Cc4ccccc4)c(=O)n32)ccc1OCc1ccccc1
• InChI: InChI=1S/C38H32N2O5S/c1-26-34(37(42)45-25-29-17-10-5-11-18-29)35(30-21-22-31(32(23-30)43-2)44-24-28-15-8-4-9-16-28)40-36(41)33(46-38(40)39-26)20-12-19-27-13-6-3-7-14-27/h3-23,35H,24-25H2,1-2H3
• InChIKey: MYGZHZDRKFDHTG-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.75
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of benzyl 2-cinnamylidene-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4630129) is benzyl 2-cinnamylidene-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl 2-cinnamylidene-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cc(C2C(C(=O)OCc3ccccc3)=C(C)N=c3sc(=CC=Cc4ccccc4)c(=O)n32)ccc1OCc1ccccc1.

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

The InChIKey is MYGZHZDRKFDHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N2O5S/c1-26-34(37(42)45-25-29-17-10-5-11-18-29)35(30-21-22-31(32(23-30)43-2)44-24-28-15-8-4-9-16-28)40-36(41)33(46-38(40)39-26)20-12-19-27-13-6-3-7-14-27/h3-23,35H,24-25H2,1-2H3.

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

benzyl 2-cinnamylidene-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 628.75 g/mol, XLogP of 6.23, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-cinnamylidene-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4630129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).