ethyl (2Z)-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C37H32N2O6S — CID 21207784

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

ethyl (2Z)-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21207784) has the molecular formula C37H32N2O6S and a molecular weight of 632.74 g/mol. Its IUPAC name is ethyl (2Z)-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21207784
• Molecular Formula: C37H32N2O6S
• Molecular Weight: 632.74 g/mol
• Exact Mass: 632.20
• IUPAC Name: ethyl (2Z)-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCc4ccccc4)cc3)c(=O)n2C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C37H32N2O6S/c1-4-44-36(41)32-33(26-13-9-6-10-14-26)38-37-39(34(32)27-17-20-29(42-2)30(22-27)43-3)35(40)31(46-37)21-24-15-18-28(19-16-24)45-23-25-11-7-5-8-12-25/h5-22,34H,4,23H2,1-3H3/b31-21-
• InChIKey: FCGRGUWJPINMJX-YQYKVWLJSA-N
• XLogP: 5.53
• TPSA: 88.35 Ų
• 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	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21207784) is ethyl (2Z)-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCc4ccccc4)cc3)c(=O)n2C1c1ccc(OC)c(OC)c1.

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

The InChIKey is FCGRGUWJPINMJX-YQYKVWLJSA-N. The full InChI is InChI=1S/C37H32N2O6S/c1-4-44-36(41)32-33(26-13-9-6-10-14-26)38-37-39(34(32)27-17-20-29(42-2)30(22-27)43-3)35(40)31(46-37)21-24-15-18-28(19-16-24)45-23-25-11-7-5-8-12-25/h5-22,34H,4,23H2,1-3H3/b31-21-.

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

ethyl (2Z)-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 632.74 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21207784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).