2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C17H13N3O4S — CID 4736041

About 2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 4736041) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is 2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

• Compound Name: 2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• PubChem CID: 4736041
• Molecular Formula: C17H13N3O4S
• Molecular Weight: 355.38 g/mol
• Exact Mass: 355.06
• IUPAC Name: 2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• SMILES: O=c1c(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)sc2n1CCCN=2
• InChI: InChI=1S/C17H13N3O4S/c21-16-15(25-17-18-8-1-9-19(16)17)10-13-6-7-14(24-13)11-2-4-12(5-3-11)20(22)23/h2-7,10H,1,8-9H2
• InChIKey: JQJYVIBZTUQZLF-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 90.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.38
LogP ≤ 5	1.93
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 2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The IUPAC name of 2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 4736041) is 2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

What is the SMILES notation for 2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The canonical SMILES for 2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is O=c1c(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)sc2n1CCCN=2.

What is the InChIKey of 2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The InChIKey is JQJYVIBZTUQZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S/c21-16-15(25-17-18-8-1-9-19(16)17)10-13-6-7-14(24-13)11-2-4-12(5-3-11)20(22)23/h2-7,10H,1,8-9H2.

What are the key properties of 2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 355.38 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 4736041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).