ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[(2,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H18Cl2N2O5S — CID 134106316

About ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[(2,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[(2,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 134106316) has the molecular formula C24H18Cl2N2O5S and a molecular weight of 517.39 g/mol. Its IUPAC name is ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[(2,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[(2,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 134106316
• Molecular Formula: C24H18Cl2N2O5S
• Molecular Weight: 517.39 g/mol
• Exact Mass: 516.03
• IUPAC Name: ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[(2,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3Cl)c(=O)n2C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H18Cl2N2O5S/c1-3-31-23(30)20-12(2)27-24-28(21(20)13-4-7-17-18(9-13)33-11-32-17)22(29)19(34-24)10-14-8-15(25)5-6-16(14)26/h4-10,21H,3,11H2,1-2H3/b19-10+
• InChIKey: TVUNABMXAFHPIH-VXLYETTFSA-N
• XLogP: 3.83
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.39
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[(2,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[(2,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 134106316) is ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[(2,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[(2,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[(2,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3Cl)c(=O)n2C1c1ccc2c(c1)OCO2.

What is the InChIKey of ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[(2,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is TVUNABMXAFHPIH-VXLYETTFSA-N. The full InChI is InChI=1S/C24H18Cl2N2O5S/c1-3-31-23(30)20-12(2)27-24-28(21(20)13-4-7-17-18(9-13)33-11-32-17)22(29)19(34-24)10-14-8-15(25)5-6-16(14)26/h4-10,21H,3,11H2,1-2H3/b19-10+.

What are the key properties of ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[(2,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[(2,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 517.39 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[(2,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 134106316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).