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

C28H30N2O6S — CID 30670418

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

ethyl (2E,5S)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 30670418) has the molecular formula C28H30N2O6S and a molecular weight of 522.62 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 30670418
• Molecular Formula: C28H30N2O6S
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.18
• IUPAC Name: ethyl (2E,5S)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C/c3cccc(OC)c3OC)c2=O)=N1
• InChI: InChI=1S/C28H30N2O6S/c1-6-10-20-23(27(32)36-7-2)24(17-11-8-13-19(15-17)33-3)30-26(31)22(37-28(30)29-20)16-18-12-9-14-21(34-4)25(18)35-5/h8-9,11-16,24H,6-7,10H2,1-5H3/b22-16+/t24-/m0/s1
• InChIKey: DRIDLAOTUBORHB-KZVLXBEFSA-N
• XLogP: 3.60
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 30670418) is ethyl (2E,5S)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C/c3cccc(OC)c3OC)c2=O)=N1.

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

The InChIKey is DRIDLAOTUBORHB-KZVLXBEFSA-N. The full InChI is InChI=1S/C28H30N2O6S/c1-6-10-20-23(27(32)36-7-2)24(17-11-8-13-19(15-17)33-3)30-26(31)22(37-28(30)29-20)16-18-12-9-14-21(34-4)25(18)35-5/h8-9,11-16,24H,6-7,10H2,1-5H3/b22-16+/t24-/m0/s1.

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

ethyl (2E,5S)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 522.62 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 30670418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).