ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H34N2O6S — CID 126000648

About ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126000648) has the molecular formula C35H34N2O6S and a molecular weight of 610.73 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126000648
• Molecular Formula: C35H34N2O6S
• Molecular Weight: 610.73 g/mol
• Exact Mass: 610.21
• IUPAC Name: ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)ccc1OCc1ccccc1
• InChI: InChI=1S/C35H34N2O6S/c1-6-11-25-18-24(14-16-28(25)43-21-23-12-9-8-10-13-23)19-30-33(38)37-32(27-20-26(40-4)15-17-29(27)41-5)31(34(39)42-7-2)22(3)36-35(37)44-30/h6,8-10,12-20,32H,1,7,11,21H2,2-5H3/b30-19+/t32-/m0/s1
• InChIKey: FEJTXVOGFWUZMM-SAGCDJCOSA-N
• XLogP: 5.12
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.73
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126000648) is ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)ccc1OCc1ccccc1.

What is the InChIKey of ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is FEJTXVOGFWUZMM-SAGCDJCOSA-N. The full InChI is InChI=1S/C35H34N2O6S/c1-6-11-25-18-24(14-16-28(25)43-21-23-12-9-8-10-13-23)19-30-33(38)37-32(27-20-26(40-4)15-17-29(27)41-5)31(34(39)42-7-2)22(3)36-35(37)44-30/h6,8-10,12-20,32H,1,7,11,21H2,2-5H3/b30-19+/t32-/m0/s1.

What are the key properties of ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 610.73 g/mol, XLogP of 5.12, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126000648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).