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

C36H32N2O5S — CID 126036623

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

ethyl (2E,5S)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126036623) has the molecular formula C36H32N2O5S and a molecular weight of 604.73 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(3-ethoxy-4-phenylmethoxyphenyl)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-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126036623
• Molecular Formula: C36H32N2O5S
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.20
• IUPAC Name: ethyl (2E,5S)-2-[(3-ethoxy-4-phenylmethoxyphenyl)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(OCc4ccccc4)c(OCC)c3)c(=O)n2[C@H]1c1cccc2ccccc12
• InChI: InChI=1S/C36H32N2O5S/c1-4-41-30-20-25(18-19-29(30)43-22-24-12-7-6-8-13-24)21-31-34(39)38-33(28-17-11-15-26-14-9-10-16-27(26)28)32(35(40)42-5-2)23(3)37-36(38)44-31/h6-21,33H,4-5,22H2,1-3H3/b31-21+/t33-/m0/s1
• InChIKey: DQFWDORANJMQBB-LMBBUSAASA-N
• XLogP: 5.93
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.73
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[(3-ethoxy-4-phenylmethoxyphenyl)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-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126036623) is ethyl (2E,5S)-2-[(3-ethoxy-4-phenylmethoxyphenyl)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-[(3-ethoxy-4-phenylmethoxyphenyl)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-[(3-ethoxy-4-phenylmethoxyphenyl)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(OCc4ccccc4)c(OCC)c3)c(=O)n2[C@H]1c1cccc2ccccc12.

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

The InChIKey is DQFWDORANJMQBB-LMBBUSAASA-N. The full InChI is InChI=1S/C36H32N2O5S/c1-4-41-30-20-25(18-19-29(30)43-22-24-12-7-6-8-13-24)21-31-34(39)38-33(28-17-11-15-26-14-9-10-16-27(26)28)32(35(40)42-5-2)23(3)37-36(38)44-31/h6-21,33H,4-5,22H2,1-3H3/b31-21+/t33-/m0/s1.

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

ethyl (2E,5S)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 604.73 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126036623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).