methyl (2E)-7-methyl-3-oxo-5-phenyl-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H20N2O3S — CID 21177838

About methyl (2E)-7-methyl-3-oxo-5-phenyl-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E)-7-methyl-3-oxo-5-phenyl-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21177838) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is methyl (2E)-7-methyl-3-oxo-5-phenyl-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E)-7-methyl-3-oxo-5-phenyl-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21177838
• Molecular Formula: C24H20N2O3S
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.12
• IUPAC Name: methyl (2E)-7-methyl-3-oxo-5-phenyl-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C/C=C\c3ccccc3)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C24H20N2O3S/c1-16-20(23(28)29-2)21(18-13-7-4-8-14-18)26-22(27)19(30-24(26)25-16)15-9-12-17-10-5-3-6-11-17/h3-15,21H,1-2H3/b12-9-,19-15+
• InChIKey: XAQMTXOXGPYPOP-DRDGRBMESA-N
• XLogP: 3.07
• TPSA: 60.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.50
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl (2E)-7-methyl-3-oxo-5-phenyl-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21177838) is methyl (2E)-7-methyl-3-oxo-5-phenyl-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2E)-7-methyl-3-oxo-5-phenyl-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C/C=C\c3ccccc3)c(=O)n2C1c1ccccc1.

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

The InChIKey is XAQMTXOXGPYPOP-DRDGRBMESA-N. The full InChI is InChI=1S/C24H20N2O3S/c1-16-20(23(28)29-2)21(18-13-7-4-8-14-18)26-22(27)19(30-24(26)25-16)15-9-12-17-10-5-3-6-11-17/h3-15,21H,1-2H3/b12-9-,19-15+.

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

methyl (2E)-7-methyl-3-oxo-5-phenyl-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E)-7-methyl-3-oxo-5-phenyl-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21177838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).