ethyl (2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H18ClFN2O5S — CID 21207831

About ethyl (2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21207831) has the molecular formula C24H18ClFN2O5S and a molecular weight of 500.94 g/mol. Its IUPAC name is ethyl (2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21207831
• Molecular Formula: C24H18ClFN2O5S
• Molecular Weight: 500.94 g/mol
• Exact Mass: 500.06
• IUPAC Name: ethyl (2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2C1c1ccc(F)cc1
• InChI: InChI=1S/C24H18ClFN2O5S/c1-3-31-23(30)20-12(2)27-24-28(21(20)13-4-6-15(26)7-5-13)22(29)19(34-24)9-14-8-17-18(10-16(14)25)33-11-32-17/h4-10,21H,3,11H2,1-2H3/b19-9+
• InChIKey: BTKUFBSAKHBRFU-DJKKODMXSA-N
• XLogP: 3.32
• 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	500.94
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21207831) is ethyl (2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2C1c1ccc(F)cc1.

What is the InChIKey of ethyl (2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is BTKUFBSAKHBRFU-DJKKODMXSA-N. The full InChI is InChI=1S/C24H18ClFN2O5S/c1-3-31-23(30)20-12(2)27-24-28(21(20)13-4-6-15(26)7-5-13)22(29)19(34-24)9-14-8-17-18(10-16(14)25)33-11-32-17/h4-10,21H,3,11H2,1-2H3/b19-9+.

What are the key properties of ethyl (2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 500.94 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21207831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).