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

C25H22N2O4S — CID 6058492

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

methyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6058492) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is methyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6058492
• Molecular Formula: C25H22N2O4S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.13
• IUPAC Name: methyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1ccc(/C=c2\sc3n(c2=O)C(c2ccccc2)C(C(=O)OC)=C(C)N=3)cc1
• InChI: InChI=1S/C25H22N2O4S/c1-4-14-31-19-12-10-17(11-13-19)15-20-23(28)27-22(18-8-6-5-7-9-18)21(24(29)30-3)16(2)26-25(27)32-20/h4-13,15,22H,1,14H2,2-3H3/b20-15-
• InChIKey: AZBVJZITZMDEMI-HKWRFOASSA-N
• XLogP: 2.97
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	2.97
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 methyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6058492) is methyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1ccc(/C=c2\sc3n(c2=O)C(c2ccccc2)C(C(=O)OC)=C(C)N=3)cc1.

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

The InChIKey is AZBVJZITZMDEMI-HKWRFOASSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-4-14-31-19-12-10-17(11-13-19)15-20-23(28)27-22(18-8-6-5-7-9-18)21(24(29)30-3)16(2)26-25(27)32-20/h4-13,15,22H,1,14H2,2-3H3/b20-15-.

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

methyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6058492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).