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

C28H23BrN2O2S — CID 23861014

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

5-(4-bromophenyl)-7-phenyl-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 23861014) has the molecular formula C28H23BrN2O2S and a molecular weight of 531.48 g/mol. Its IUPAC name is 5-(4-bromophenyl)-7-phenyl-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-7-phenyl-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• PubChem CID: 23861014
• Molecular Formula: C28H23BrN2O2S
• Molecular Weight: 531.48 g/mol
• Exact Mass: 530.07
• IUPAC Name: 5-(4-bromophenyl)-7-phenyl-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• SMILES: CC(C)Oc1ccccc1C=c1sc2n(c1=O)C(c1ccc(Br)cc1)C=C(c1ccccc1)N=2
• InChI: InChI=1S/C28H23BrN2O2S/c1-18(2)33-25-11-7-6-10-21(25)16-26-27(32)31-24(20-12-14-22(29)15-13-20)17-23(30-28(31)34-26)19-8-4-3-5-9-19/h3-18,24H,1-2H3
• InChIKey: JNHAHGQZIVWQHC-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 43.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.48
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-(4-bromophenyl)-7-phenyl-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 23861014) is 5-(4-bromophenyl)-7-phenyl-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

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

The canonical SMILES for 5-(4-bromophenyl)-7-phenyl-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is CC(C)Oc1ccccc1C=c1sc2n(c1=O)C(c1ccc(Br)cc1)C=C(c1ccccc1)N=2.

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

The InChIKey is JNHAHGQZIVWQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN2O2S/c1-18(2)33-25-11-7-6-10-21(25)16-26-27(32)31-24(20-12-14-22(29)15-13-20)17-23(30-28(31)34-26)19-8-4-3-5-9-19/h3-18,24H,1-2H3.

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

5-(4-bromophenyl)-7-phenyl-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 531.48 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-7-phenyl-2-[(2-propan-2-yloxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 23861014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).