benzyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C37H32N2O6S — CID 6514590

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

benzyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6514590) has the molecular formula C37H32N2O6S and a molecular weight of 632.74 g/mol. Its IUPAC name is benzyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6514590
• Molecular Formula: C37H32N2O6S
• Molecular Weight: 632.74 g/mol
• Exact Mass: 632.20
• IUPAC Name: benzyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(/C=c2\sc3n(c2=O)C(c2ccc(OCc4ccccc4)cc2)C(C(=O)OCc2ccccc2)=C(C)N=3)ccc1O
• InChI: InChI=1S/C37H32N2O6S/c1-3-43-31-20-27(14-19-30(31)40)21-32-35(41)39-34(28-15-17-29(18-16-28)44-22-25-10-6-4-7-11-25)33(24(2)38-37(39)46-32)36(42)45-23-26-12-8-5-9-13-26/h4-21,34,40H,3,22-23H2,1-2H3/b32-21-
• InChIKey: PSGIYSUOZVFBPJ-QXPFVDMISA-N
• XLogP: 5.66
• TPSA: 99.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.74
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6514590) is benzyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1cc(/C=c2\sc3n(c2=O)C(c2ccc(OCc4ccccc4)cc2)C(C(=O)OCc2ccccc2)=C(C)N=3)ccc1O.

What is the InChIKey of benzyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is PSGIYSUOZVFBPJ-QXPFVDMISA-N. The full InChI is InChI=1S/C37H32N2O6S/c1-3-43-31-20-27(14-19-30(31)40)21-32-35(41)39-34(28-15-17-29(18-16-28)44-22-25-10-6-4-7-11-25)33(24(2)38-37(39)46-32)36(42)45-23-26-12-8-5-9-13-26/h4-21,34,40H,3,22-23H2,1-2H3/b32-21-.

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

benzyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 632.74 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6514590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).