ethyl (2E,5S)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H33N3O7S — CID 98191399

About ethyl (2E,5S)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98191399) has the molecular formula C32H33N3O7S and a molecular weight of 603.70 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98191399
• Molecular Formula: C32H33N3O7S
• Molecular Weight: 603.70 g/mol
• Exact Mass: 603.20
• IUPAC Name: ethyl (2E,5S)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(OCC#N)c(OCC)c4)c(=O)n32)cc1OCC
• InChI: InChI=1S/C32H33N3O7S/c1-6-15-41-24-13-11-22(19-26(24)39-8-3)29-28(31(37)40-9-4)20(5)34-32-35(29)30(36)27(43-32)18-21-10-12-23(42-16-14-33)25(17-21)38-7-2/h6,10-13,17-19,29H,1,7-9,15-16H2,2-5H3/b27-18+/t29-/m0/s1
• InChIKey: XXESSNTUCIZZCP-NNAGEYCMSA-N
• XLogP: 4.06
• TPSA: 121.37 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.70
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98191399) is ethyl (2E,5S)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(OCC#N)c(OCC)c4)c(=O)n32)cc1OCC.

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

The InChIKey is XXESSNTUCIZZCP-NNAGEYCMSA-N. The full InChI is InChI=1S/C32H33N3O7S/c1-6-15-41-24-13-11-22(19-26(24)39-8-3)29-28(31(37)40-9-4)20(5)34-32-35(29)30(36)27(43-32)18-21-10-12-23(42-16-14-33)25(17-21)38-7-2/h6,10-13,17-19,29H,1,7-9,15-16H2,2-5H3/b27-18+/t29-/m0/s1.

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

ethyl (2E,5S)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 603.70 g/mol, XLogP of 4.06, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98191399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).