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

C30H32N2O6S — CID 6154676

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

ethyl (2Z)-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6154676) has the molecular formula C30H32N2O6S and a molecular weight of 548.66 g/mol. Its IUPAC name is ethyl (2Z)-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6154676
• Molecular Formula: C30H32N2O6S
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.20
• IUPAC Name: ethyl (2Z)-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1cccc(/C=c2\sc3n(c2=O)C(c2ccc(OCC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c1
• InChI: InChI=1S/C30H32N2O6S/c1-6-15-38-22-12-10-11-20(16-22)17-25-28(33)32-27(21-13-14-23(35-7-2)24(18-21)36-8-3)26(29(34)37-9-4)19(5)31-30(32)39-25/h6,10-14,16-18,27H,1,7-9,15H2,2-5H3/b25-17-
• InChIKey: KTSGFVFJUJUNCM-UQQQWYQISA-N
• XLogP: 4.16
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6154676) is ethyl (2Z)-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1cccc(/C=c2\sc3n(c2=O)C(c2ccc(OCC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c1.

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

The InChIKey is KTSGFVFJUJUNCM-UQQQWYQISA-N. The full InChI is InChI=1S/C30H32N2O6S/c1-6-15-38-22-12-10-11-20(16-22)17-25-28(33)32-27(21-13-14-23(35-7-2)24(18-21)36-8-3)26(29(34)37-9-4)19(5)31-30(32)39-25/h6,10-14,16-18,27H,1,7-9,15H2,2-5H3/b25-17-.

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

ethyl (2Z)-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 548.66 g/mol, XLogP of 4.16, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-2-[(3-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6154676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).