ethyl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H28N2O5S — CID 126054012

About ethyl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126054012) has the molecular formula C30H28N2O5S and a molecular weight of 528.63 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126054012
• Molecular Formula: C30H28N2O5S
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.17
• IUPAC Name: ethyl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1cccc2ccccc12
• InChI: InChI=1S/C30H28N2O5S/c1-5-36-23-15-14-19(16-24(23)35-4)17-25-28(33)32-27(22-13-9-11-20-10-7-8-12-21(20)22)26(29(34)37-6-2)18(3)31-30(32)38-25/h7-17,27H,5-6H2,1-4H3/b25-17+/t27-/m0/s1
• InChIKey: OUGKLAUQCABAQM-CSJROMOCSA-N
• XLogP: 4.36
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126054012) is ethyl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1cccc2ccccc12.

What is the InChIKey of ethyl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is OUGKLAUQCABAQM-CSJROMOCSA-N. The full InChI is InChI=1S/C30H28N2O5S/c1-5-36-23-15-14-19(16-24(23)35-4)17-25-28(33)32-27(22-13-9-11-20-10-7-8-12-21(20)22)26(29(34)37-6-2)18(3)31-30(32)38-25/h7-17,27H,5-6H2,1-4H3/b25-17+/t27-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 528.63 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126054012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).