ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[2-[4-(4-propylphenyl)triazol-1-yl]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H31N5O3S — CID 44521847

About ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[2-[4-(4-propylphenyl)triazol-1-yl]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[2-[4-(4-propylphenyl)triazol-1-yl]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 44521847) has the molecular formula C34H31N5O3S and a molecular weight of 589.72 g/mol. Its IUPAC name is ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[2-[4-(4-propylphenyl)triazol-1-yl]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[2-[4-(4-propylphenyl)triazol-1-yl]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 44521847
• Molecular Formula: C34H31N5O3S
• Molecular Weight: 589.72 g/mol
• Exact Mass: 589.21
• IUPAC Name: ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[2-[4-(4-propylphenyl)triazol-1-yl]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCc1ccc(-c2cn(-c3ccccc3/C=c3\sc4n(c3=O)C(c3ccccc3)C(C(=O)OCC)=C(C)N=4)nn2)cc1
• InChI: InChI=1S/C34H31N5O3S/c1-4-11-23-16-18-24(19-17-23)27-21-38(37-36-27)28-15-10-9-14-26(28)20-29-32(40)39-31(25-12-7-6-8-13-25)30(33(41)42-5-2)22(3)35-34(39)43-29/h6-10,12-21,31H,4-5,11H2,1-3H3/b29-20-
• InChIKey: ZJRJKVYRFVISNJ-BRPDVVIDSA-N
• XLogP: 5.00
• TPSA: 91.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.72
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[2-[4-(4-propylphenyl)triazol-1-yl]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[2-[4-(4-propylphenyl)triazol-1-yl]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 44521847) is ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[2-[4-(4-propylphenyl)triazol-1-yl]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[2-[4-(4-propylphenyl)triazol-1-yl]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[2-[4-(4-propylphenyl)triazol-1-yl]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCc1ccc(-c2cn(-c3ccccc3/C=c3\sc4n(c3=O)C(c3ccccc3)C(C(=O)OCC)=C(C)N=4)nn2)cc1.

What is the InChIKey of ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[2-[4-(4-propylphenyl)triazol-1-yl]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is ZJRJKVYRFVISNJ-BRPDVVIDSA-N. The full InChI is InChI=1S/C34H31N5O3S/c1-4-11-23-16-18-24(19-17-23)27-21-38(37-36-27)28-15-10-9-14-26(28)20-29-32(40)39-31(25-12-7-6-8-13-25)30(33(41)42-5-2)22(3)35-34(39)43-29/h6-10,12-21,31H,4-5,11H2,1-3H3/b29-20-.

What are the key properties of ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[2-[4-(4-propylphenyl)triazol-1-yl]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[2-[4-(4-propylphenyl)triazol-1-yl]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 589.72 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[2-[4-(4-propylphenyl)triazol-1-yl]phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 44521847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).