methyl (2E)-2-benzylidene-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H20N2O4S — CID 22307813

About methyl (2E)-2-benzylidene-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E)-2-benzylidene-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 22307813) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is methyl (2E)-2-benzylidene-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E)-2-benzylidene-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 22307813
• Molecular Formula: C23H20N2O4S
• Molecular Weight: 420.49 g/mol
• Exact Mass: 420.11
• IUPAC Name: methyl (2E)-2-benzylidene-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2C1c1cccc(OC)c1
• InChI: InChI=1S/C23H20N2O4S/c1-14-19(22(27)29-3)20(16-10-7-11-17(13-16)28-2)25-21(26)18(30-23(25)24-14)12-15-8-5-4-6-9-15/h4-13,20H,1-3H3/b18-12+
• InChIKey: HRRSOHGLXSZYMQ-LDADJPATSA-N
• XLogP: 2.42
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.49
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-benzylidene-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2E)-2-benzylidene-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 22307813) is methyl (2E)-2-benzylidene-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2E)-2-benzylidene-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2E)-2-benzylidene-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2C1c1cccc(OC)c1.

What is the InChIKey of methyl (2E)-2-benzylidene-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HRRSOHGLXSZYMQ-LDADJPATSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-14-19(22(27)29-3)20(16-10-7-11-17(13-16)28-2)25-21(26)18(30-23(25)24-14)12-15-8-5-4-6-9-15/h4-13,20H,1-3H3/b18-12+.

What are the key properties of methyl (2E)-2-benzylidene-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2E)-2-benzylidene-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E)-2-benzylidene-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 22307813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).