5-imino-6-[(5-nitrofuran-2-yl)methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

C17H10N4O4S — CID 1334065

About 5-imino-6-[(5-nitrofuran-2-yl)methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

5-imino-6-[(5-nitrofuran-2-yl)methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 1334065) has the molecular formula C17H10N4O4S and a molecular weight of 366.36 g/mol. Its IUPAC name is 5-imino-6-[(5-nitrofuran-2-yl)methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-imino-6-[(5-nitrofuran-2-yl)methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 1334065
• Molecular Formula: C17H10N4O4S
• Molecular Weight: 366.36 g/mol
• Exact Mass: 366.04
• IUPAC Name: 5-imino-6-[(5-nitrofuran-2-yl)methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2ccc([N+](=O)[O-])o2)C(=O)N=C2SC=C(c3ccccc3)N21
• InChI: InChI=1S/C17H10N4O4S/c18-15-12(8-11-6-7-14(25-11)21(23)24)16(22)19-17-20(15)13(9-26-17)10-4-2-1-3-5-10/h1-9,18H/b12-8?,18-15+
• InChIKey: UUVYXCMXHCSQLD-ZHIRMJCCSA-N
• XLogP: 3.49
• TPSA: 112.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.36
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-imino-6-[(5-nitrofuran-2-yl)methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 5-imino-6-[(5-nitrofuran-2-yl)methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 1334065) is 5-imino-6-[(5-nitrofuran-2-yl)methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 5-imino-6-[(5-nitrofuran-2-yl)methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 5-imino-6-[(5-nitrofuran-2-yl)methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc([N+](=O)[O-])o2)C(=O)N=C2SC=C(c3ccccc3)N21.

What is the InChIKey of 5-imino-6-[(5-nitrofuran-2-yl)methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is UUVYXCMXHCSQLD-ZHIRMJCCSA-N. The full InChI is InChI=1S/C17H10N4O4S/c18-15-12(8-11-6-7-14(25-11)21(23)24)16(22)19-17-20(15)13(9-26-17)10-4-2-1-3-5-10/h1-9,18H/b12-8?,18-15+.

What are the key properties of 5-imino-6-[(5-nitrofuran-2-yl)methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?

5-imino-6-[(5-nitrofuran-2-yl)methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 366.36 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-imino-6-[(5-nitrofuran-2-yl)methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 1334065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).