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

C37H30N2O4S — CID 6168886

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

benzyl (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 6168886) has the molecular formula C37H30N2O4S and a molecular weight of 598.72 g/mol. Its IUPAC name is benzyl (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: benzyl (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: 6168886
• Molecular Formula: C37H30N2O4S
• Molecular Weight: 598.72 g/mol
• Exact Mass: 598.19
• IUPAC Name: benzyl (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)OCc2ccccc2)C(c2ccc(OCc3ccccc3)cc2)n2c(s/c(=C\C=C\c3ccccc3)c2=O)=N1
• InChI: InChI=1S/C37H30N2O4S/c1-26-33(36(41)43-25-29-16-9-4-10-17-29)34(30-20-22-31(23-21-30)42-24-28-14-7-3-8-15-28)39-35(40)32(44-37(39)38-26)19-11-18-27-12-5-2-6-13-27/h2-23,34H,24-25H2,1H3/b18-11+,32-19-
• InChIKey: QLYAZXNUFNCSFJ-WSLLTWRJSA-N
• XLogP: 6.22
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.72
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (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 benzyl (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 6168886) is benzyl (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 benzyl (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 benzyl (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)OCc2ccccc2)C(c2ccc(OCc3ccccc3)cc2)n2c(s/c(=C\C=C\c3ccccc3)c2=O)=N1.

What is the InChIKey of benzyl (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 QLYAZXNUFNCSFJ-WSLLTWRJSA-N. The full InChI is InChI=1S/C37H30N2O4S/c1-26-33(36(41)43-25-29-16-9-4-10-17-29)34(30-20-22-31(23-21-30)42-24-28-14-7-3-8-15-28)39-35(40)32(44-37(39)38-26)19-11-18-27-12-5-2-6-13-27/h2-23,34H,24-25H2,1H3/b18-11+,32-19-.

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

benzyl (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 598.72 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (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 6168886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).