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

C29H30N2O4S — CID 6519829

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

ethyl (2Z)-2-[(4-ethoxy-3-prop-2-enylphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6519829) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is ethyl (2Z)-2-[(4-ethoxy-3-prop-2-enylphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(4-ethoxy-3-prop-2-enylphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6519829
• Molecular Formula: C29H30N2O4S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.19
• IUPAC Name: ethyl (2Z)-2-[(4-ethoxy-3-prop-2-enylphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCc1cc(/C=c2\sc3n(c2=O)C(c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)ccc1OCC
• InChI: InChI=1S/C29H30N2O4S/c1-6-9-22-16-20(12-15-23(22)34-7-2)17-24-27(32)31-26(21-13-10-18(4)11-14-21)25(28(33)35-8-3)19(5)30-29(31)36-24/h6,10-17,26H,1,7-9H2,2-5H3/b24-17-
• InChIKey: IQFZLJBFRIOZDP-ULJHMMPZSA-N
• XLogP: 4.23
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of ethyl (2Z)-2-[(4-ethoxy-3-prop-2-enylphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6519829) is ethyl (2Z)-2-[(4-ethoxy-3-prop-2-enylphenyl)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)-2-[(4-ethoxy-3-prop-2-enylphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-2-[(4-ethoxy-3-prop-2-enylphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCc1cc(/C=c2\sc3n(c2=O)C(c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)ccc1OCC.

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

The InChIKey is IQFZLJBFRIOZDP-ULJHMMPZSA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-6-9-22-16-20(12-15-23(22)34-7-2)17-24-27(32)31-26(21-13-10-18(4)11-14-21)25(28(33)35-8-3)19(5)30-29(31)36-24/h6,10-17,26H,1,7-9H2,2-5H3/b24-17-.

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

ethyl (2Z)-2-[(4-ethoxy-3-prop-2-enylphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 502.64 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(4-ethoxy-3-prop-2-enylphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6519829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).