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

C22H21N5O4S — CID 46254900

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

(6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46254900) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is (6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 46254900
• Molecular Formula: C22H21N5O4S
• Molecular Weight: 451.51 g/mol
• Exact Mass: 451.13
• IUPAC Name: (6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)/C(=O)N=C2SC(CCCCC)=NN2/1
• InChI: InChI=1S/C22H21N5O4S/c1-3-4-5-6-19-25-26-20(23)17(21(28)24-22(26)32-19)12-15-9-10-18(31-15)16-11-14(27(29)30)8-7-13(16)2/h7-12,23H,3-6H2,1-2H3/b17-12+,23-20-
• InChIKey: ZEPVGKQEICUTFH-FWBDJVAPSA-N
• XLogP: 5.36
• TPSA: 125.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.51
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

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

The IUPAC name of (6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46254900) is (6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)/C(=O)N=C2SC(CCCCC)=NN2/1.

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

The InChIKey is ZEPVGKQEICUTFH-FWBDJVAPSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-3-4-5-6-19-25-26-20(23)17(21(28)24-22(26)32-19)12-15-9-10-18(31-15)16-11-14(27(29)30)8-7-13(16)2/h7-12,23H,3-6H2,1-2H3/b17-12+,23-20-.

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

(6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 451.51 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46254900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).