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

C29H18BrN3O4S — CID 23916795

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

5-(4-bromophenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 23916795) has the molecular formula C29H18BrN3O4S and a molecular weight of 584.45 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• PubChem CID: 23916795
• Molecular Formula: C29H18BrN3O4S
• Molecular Weight: 584.45 g/mol
• Exact Mass: 583.02
• IUPAC Name: 5-(4-bromophenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• SMILES: O=c1c(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2n1C(c1ccc(Br)cc1)C=C(c1ccccc1)N=2
• InChI: InChI=1S/C29H18BrN3O4S/c30-21-11-9-19(10-12-21)25-17-24(18-5-2-1-3-6-18)31-29-32(25)28(34)27(38-29)16-23-13-14-26(37-23)20-7-4-8-22(15-20)33(35)36/h1-17,25H
• InChIKey: RQYINDJMFKSPLB-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 90.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.45
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-(4-bromophenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 23916795) is 5-(4-bromophenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

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

The canonical SMILES for 5-(4-bromophenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is O=c1c(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2n1C(c1ccc(Br)cc1)C=C(c1ccccc1)N=2.

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

The InChIKey is RQYINDJMFKSPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18BrN3O4S/c30-21-11-9-19(10-12-21)25-17-24(18-5-2-1-3-6-18)31-29-32(25)28(34)27(38-29)16-23-13-14-26(37-23)20-7-4-8-22(15-20)33(35)36/h1-17,25H.

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

5-(4-bromophenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 584.45 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 23916795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).