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

C28H28N2O5S — CID 6048606

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

ethyl (2Z)-2-[(4-methoxy-2-methylphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6048606) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is ethyl (2Z)-2-[(4-methoxy-2-methylphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(4-methoxy-2-methylphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6048606
• Molecular Formula: C28H28N2O5S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.17
• IUPAC Name: ethyl (2Z)-2-[(4-methoxy-2-methylphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1ccc(C2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC)cc4C)c(=O)n32)cc1
• InChI: InChI=1S/C28H28N2O5S/c1-6-14-35-21-11-8-19(9-12-21)25-24(27(32)34-7-2)18(4)29-28-30(25)26(31)23(36-28)16-20-10-13-22(33-5)15-17(20)3/h6,8-13,15-16,25H,1,7,14H2,2-5H3/b23-16-
• InChIKey: IYOBEDXNNKXRJM-KQWNVCNZSA-N
• XLogP: 3.68
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	3.68
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)-2-[(4-methoxy-2-methylphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-2-[(4-methoxy-2-methylphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6048606) is ethyl (2Z)-2-[(4-methoxy-2-methylphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[(4-methoxy-2-methylphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1ccc(C2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC)cc4C)c(=O)n32)cc1.

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

The InChIKey is IYOBEDXNNKXRJM-KQWNVCNZSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-6-14-35-21-11-8-19(9-12-21)25-24(27(32)34-7-2)18(4)29-28-30(25)26(31)23(36-28)16-20-10-13-22(33-5)15-17(20)3/h6,8-13,15-16,25H,1,7,14H2,2-5H3/b23-16-.

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

ethyl (2Z)-2-[(4-methoxy-2-methylphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(4-methoxy-2-methylphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6048606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).