5-(4-bromophenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C27H21BrN2O3S — CID 23861011

About 5-(4-bromophenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

5-(4-bromophenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 23861011) has the molecular formula C27H21BrN2O3S and a molecular weight of 533.45 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• PubChem CID: 23861011
• Molecular Formula: C27H21BrN2O3S
• Molecular Weight: 533.45 g/mol
• Exact Mass: 532.05
• IUPAC Name: 5-(4-bromophenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• SMILES: CCOc1cc(C=c2sc3n(c2=O)C(c2ccc(Br)cc2)C=C(c2ccccc2)N=3)ccc1O
• InChI: InChI=1S/C27H21BrN2O3S/c1-2-33-24-14-17(8-13-23(24)31)15-25-26(32)30-22(19-9-11-20(28)12-10-19)16-21(29-27(30)34-25)18-6-4-3-5-7-18/h3-16,22,31H,2H2,1H3
• InChIKey: GCUDBHXXAPUYGK-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 63.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.45
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The IUPAC name of 5-(4-bromophenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 23861011) is 5-(4-bromophenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

What is the SMILES notation for 5-(4-bromophenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The canonical SMILES for 5-(4-bromophenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is CCOc1cc(C=c2sc3n(c2=O)C(c2ccc(Br)cc2)C=C(c2ccccc2)N=3)ccc1O.

What is the InChIKey of 5-(4-bromophenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The InChIKey is GCUDBHXXAPUYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN2O3S/c1-2-33-24-14-17(8-13-23(24)31)15-25-26(32)30-22(19-9-11-20(28)12-10-19)16-21(29-27(30)34-25)18-6-4-3-5-7-18/h3-16,22,31H,2H2,1H3.

What are the key properties of 5-(4-bromophenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

5-(4-bromophenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 533.45 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 23861011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).