ethyl (2Z,5R)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H30N2O5S — CID 2256710

About ethyl (2Z,5R)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2256710) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2256710
• Molecular Formula: C29H30N2O5S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.19
• IUPAC Name: ethyl (2Z,5R)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC
• InChI: InChI=1S/C29H30N2O5S/c1-6-15-36-22-14-11-20(16-23(22)34-7-2)17-24-27(32)31-26(21-12-9-18(4)10-13-21)25(28(33)35-8-3)19(5)30-29(31)37-24/h6,9-14,16-17,26H,1,7-8,15H2,2-5H3/b24-17-/t26-/m1/s1
• InChIKey: ZNEVMIXIVXGCAH-KDSDTBODSA-N
• XLogP: 4.07
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2256710) is ethyl (2Z,5R)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC.

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

The InChIKey is ZNEVMIXIVXGCAH-KDSDTBODSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-6-15-36-22-14-11-20(16-23(22)34-7-2)17-24-27(32)31-26(21-12-9-18(4)10-13-21)25(28(33)35-8-3)19(5)30-29(31)37-24/h6,9-14,16-17,26H,1,7-8,15H2,2-5H3/b24-17-/t26-/m1/s1.

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

ethyl (2Z,5R)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 518.64 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2256710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).