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

C23H19BrN2O4S — CID 6265236

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

ethyl (2Z)-5-(4-bromophenyl)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6265236) has the molecular formula C23H19BrN2O4S and a molecular weight of 499.39 g/mol. Its IUPAC name is ethyl (2Z)-5-(4-bromophenyl)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-(4-bromophenyl)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6265236
• Molecular Formula: C23H19BrN2O4S
• Molecular Weight: 499.39 g/mol
• Exact Mass: 498.02
• IUPAC Name: ethyl (2Z)-5-(4-bromophenyl)-2-[(4-hydroxyphenyl)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\c3ccc(O)cc3)c(=O)n2C1c1ccc(Br)cc1
• InChI: InChI=1S/C23H19BrN2O4S/c1-3-30-22(29)19-13(2)25-23-26(20(19)15-6-8-16(24)9-7-15)21(28)18(31-23)12-14-4-10-17(27)11-5-14/h4-12,20,27H,3H2,1-2H3/b18-12-
• InChIKey: BRMUWNFFKBRGIG-PDGQHHTCSA-N
• XLogP: 3.27
• TPSA: 80.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.39
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-5-(4-bromophenyl)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6265236) is ethyl (2Z)-5-(4-bromophenyl)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-5-(4-bromophenyl)-2-[(4-hydroxyphenyl)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\c3ccc(O)cc3)c(=O)n2C1c1ccc(Br)cc1.

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

The InChIKey is BRMUWNFFKBRGIG-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H19BrN2O4S/c1-3-30-22(29)19-13(2)25-23-26(20(19)15-6-8-16(24)9-7-15)21(28)18(31-23)12-14-4-10-17(27)11-5-14/h4-12,20,27H,3H2,1-2H3/b18-12-.

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

ethyl (2Z)-5-(4-bromophenyl)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 499.39 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(4-bromophenyl)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6265236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).