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

C28H28N2O7S — CID 4629489

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

ethyl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4629489) has the molecular formula C28H28N2O7S and a molecular weight of 536.61 g/mol. Its IUPAC name is ethyl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4629489
• Molecular Formula: C28H28N2O7S
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.16
• IUPAC Name: ethyl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1ccc(C2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(O)c(OC)c4)c(=O)n32)cc1OC
• InChI: InChI=1S/C28H28N2O7S/c1-6-12-37-20-11-9-18(15-22(20)35-5)25-24(27(33)36-7-2)16(3)29-28-30(25)26(32)23(38-28)14-17-8-10-19(31)21(13-17)34-4/h6,8-11,13-15,25,31H,1,7,12H2,2-5H3
• InChIKey: WKMQCIIIMVPHNQ-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4629489) is ethyl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(3-methoxy-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 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1ccc(C2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(O)c(OC)c4)c(=O)n32)cc1OC.

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

The InChIKey is WKMQCIIIMVPHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O7S/c1-6-12-37-20-11-9-18(15-22(20)35-5)25-24(27(33)36-7-2)16(3)29-28-30(25)26(32)23(38-28)14-17-8-10-19(31)21(13-17)34-4/h6,8-11,13-15,25,31H,1,7,12H2,2-5H3.

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

ethyl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 536.61 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4629489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).