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

C25H21BrN2O7S — CID 22304916

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

ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 22304916) has the molecular formula C25H21BrN2O7S and a molecular weight of 573.42 g/mol. Its IUPAC name is ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)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-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 22304916
• Molecular Formula: C25H21BrN2O7S
• Molecular Weight: 573.42 g/mol
• Exact Mass: 572.03
• IUPAC Name: ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)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(Br)c(O)c(OC)c3)c(=O)n2C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H21BrN2O7S/c1-4-33-24(31)20-12(2)27-25-28(21(20)14-5-6-16-17(10-14)35-11-34-16)23(30)19(36-25)9-13-7-15(26)22(29)18(8-13)32-3/h5-10,21,29H,4,11H2,1-3H3/b19-9+
• InChIKey: UUZZMALLUJUAHE-DJKKODMXSA-N
• XLogP: 3.00
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.42
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)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-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 22304916) is ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)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-[(3-bromo-4-hydroxy-5-methoxyphenyl)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-[(3-bromo-4-hydroxy-5-methoxyphenyl)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(Br)c(O)c(OC)c3)c(=O)n2C1c1ccc2c(c1)OCO2.

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

The InChIKey is UUZZMALLUJUAHE-DJKKODMXSA-N. The full InChI is InChI=1S/C25H21BrN2O7S/c1-4-33-24(31)20-12(2)27-25-28(21(20)14-5-6-16-17(10-14)35-11-34-16)23(30)19(36-25)9-13-7-15(26)22(29)18(8-13)32-3/h5-10,21,29H,4,11H2,1-3H3/b19-9+.

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

ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 573.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 22304916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).