(6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C22H20N6O4S — CID 46260196

About (6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46260196) has the molecular formula C22H20N6O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is (6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 46260196
• Molecular Formula: C22H20N6O4S
• Molecular Weight: 464.51 g/mol
• Exact Mass: 464.13
• IUPAC Name: (6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)/C(=O)N=C2SC(N3CCC(C)CC3)=NN2/1
• InChI: InChI=1S/C22H20N6O4S/c1-13-7-9-26(10-8-13)22-25-27-19(23)17(20(29)24-21(27)33-22)12-16-5-6-18(32-16)14-3-2-4-15(11-14)28(30)31/h2-6,11-13,23H,7-10H2,1H3/b17-12+,23-19-
• InChIKey: XGLLGTWFCCHTOG-JFQRXXLASA-N
• XLogP: 4.16
• TPSA: 128.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.51
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46260196) is (6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)/C(=O)N=C2SC(N3CCC(C)CC3)=NN2/1.

What is the InChIKey of (6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is XGLLGTWFCCHTOG-JFQRXXLASA-N. The full InChI is InChI=1S/C22H20N6O4S/c1-13-7-9-26(10-8-13)22-25-27-19(23)17(20(29)24-21(27)33-22)12-16-5-6-18(32-16)14-3-2-4-15(11-14)28(30)31/h2-6,11-13,23H,7-10H2,1H3/b17-12+,23-19-.

What are the key properties of (6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

(6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 464.51 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46260196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).