propan-2-yl (2Z)-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H30N2O4S — CID 6168882

About propan-2-yl (2Z)-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2Z)-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6168882) has the molecular formula C33H30N2O4S and a molecular weight of 550.68 g/mol. Its IUPAC name is propan-2-yl (2Z)-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2Z)-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6168882
• Molecular Formula: C33H30N2O4S
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.19
• IUPAC Name: propan-2-yl (2Z)-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2ccc(OCc3ccccc3)cc2)n2c(s/c(=C\C=C\c3ccccc3)c2=O)=N1
• InChI: InChI=1S/C33H30N2O4S/c1-22(2)39-32(37)29-23(3)34-33-35(31(36)28(40-33)16-10-15-24-11-6-4-7-12-24)30(29)26-17-19-27(20-18-26)38-21-25-13-8-5-9-14-25/h4-20,22,30H,21H2,1-3H3/b15-10+,28-16-
• InChIKey: WYDWFPOMBTZXAS-AYCKSVIRSA-N
• XLogP: 5.43
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2Z)-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2Z)-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6168882) is propan-2-yl (2Z)-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (2Z)-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2Z)-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccc(OCc3ccccc3)cc2)n2c(s/c(=C\C=C\c3ccccc3)c2=O)=N1.

What is the InChIKey of propan-2-yl (2Z)-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is WYDWFPOMBTZXAS-AYCKSVIRSA-N. The full InChI is InChI=1S/C33H30N2O4S/c1-22(2)39-32(37)29-23(3)34-33-35(31(36)28(40-33)16-10-15-24-11-6-4-7-12-24)30(29)26-17-19-27(20-18-26)38-21-25-13-8-5-9-14-25/h4-20,22,30H,21H2,1-3H3/b15-10+,28-16-.

What are the key properties of propan-2-yl (2Z)-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (2Z)-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 550.68 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2Z)-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6168882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).