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

C31H28N2O6S — CID 23910169

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

ethyl 5-(2,3-dimethoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 23910169) has the molecular formula C31H28N2O6S and a molecular weight of 556.64 g/mol. Its IUPAC name is ethyl 5-(2,3-dimethoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(2,3-dimethoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 23910169
• Molecular Formula: C31H28N2O6S
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.17
• IUPAC Name: ethyl 5-(2,3-dimethoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccccc3OC)c(=O)n2C1c1cccc(OC)c1OC
• InChI: InChI=1S/C31H28N2O6S/c1-5-39-30(35)25-26(19-12-7-6-8-13-19)32-31-33(27(25)21-15-11-17-23(37-3)28(21)38-4)29(34)24(40-31)18-20-14-9-10-16-22(20)36-2/h6-18,27H,5H2,1-4H3
• InChIKey: AUXQDIHWJMYBOB-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(2,3-dimethoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 23910169) is ethyl 5-(2,3-dimethoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(2,3-dimethoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccccc3OC)c(=O)n2C1c1cccc(OC)c1OC.

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

The InChIKey is AUXQDIHWJMYBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O6S/c1-5-39-30(35)25-26(19-12-7-6-8-13-19)32-31-33(27(25)21-15-11-17-23(37-3)28(21)38-4)29(34)24(40-31)18-20-14-9-10-16-22(20)36-2/h6-18,27H,5H2,1-4H3.

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

ethyl 5-(2,3-dimethoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 556.64 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(2,3-dimethoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 23910169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).