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

C25H22N2O3S — CID 126039327

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

methyl (2Z,5S)-7-ethyl-3-oxo-5-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126039327) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is methyl (2Z,5S)-7-ethyl-3-oxo-5-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5S)-7-ethyl-3-oxo-5-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126039327
• Molecular Formula: C25H22N2O3S
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.14
• IUPAC Name: methyl (2Z,5S)-7-ethyl-3-oxo-5-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\C=C\c3ccccc3)c2=O)=N1
• InChI: InChI=1S/C25H22N2O3S/c1-3-19-21(24(29)30-2)22(18-14-8-5-9-15-18)27-23(28)20(31-25(27)26-19)16-10-13-17-11-6-4-7-12-17/h4-16,22H,3H2,1-2H3/b13-10+,20-16-/t22-/m0/s1
• InChIKey: JTSLMKDGELZBKN-APTOLRPUSA-N
• XLogP: 3.46
• TPSA: 60.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl (2Z,5S)-7-ethyl-3-oxo-5-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126039327) is methyl (2Z,5S)-7-ethyl-3-oxo-5-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z,5S)-7-ethyl-3-oxo-5-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\C=C\c3ccccc3)c2=O)=N1.

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

The InChIKey is JTSLMKDGELZBKN-APTOLRPUSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-3-19-21(24(29)30-2)22(18-14-8-5-9-15-18)27-23(28)20(31-25(27)26-19)16-10-13-17-11-6-4-7-12-17/h4-16,22H,3H2,1-2H3/b13-10+,20-16-/t22-/m0/s1.

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

methyl (2Z,5S)-7-ethyl-3-oxo-5-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5S)-7-ethyl-3-oxo-5-phenyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126039327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).