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

C27H25N5O4S — CID 46254990

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

(6E)-2-(1-adamantyl)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46254990) has the molecular formula C27H25N5O4S and a molecular weight of 515.60 g/mol. Its IUPAC name is (6E)-2-(1-adamantyl)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-2-(1-adamantyl)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 46254990
• Molecular Formula: C27H25N5O4S
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.16
• IUPAC Name: (6E)-2-(1-adamantyl)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-[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(C34CC5CC(CC(C5)C3)C4)=NN2/1
• InChI: InChI=1S/C27H25N5O4S/c1-14-2-3-18(32(34)35)9-20(14)22-5-4-19(36-22)10-21-23(28)31-26(29-24(21)33)37-25(30-31)27-11-15-6-16(12-27)8-17(7-15)13-27/h2-5,9-10,15-17,28H,6-8,11-13H2,1H3/b21-10+,28-23-
• InChIKey: RQTVQCSSTXHWFK-BGSFHMARSA-N
• XLogP: 6.00
• TPSA: 125.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	6.00
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': '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)-2-(1-adamantyl)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-2-(1-adamantyl)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46254990) is (6E)-2-(1-adamantyl)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6E)-2-(1-adamantyl)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-[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(C34CC5CC(CC(C5)C3)C4)=NN2/1.

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

The InChIKey is RQTVQCSSTXHWFK-BGSFHMARSA-N. The full InChI is InChI=1S/C27H25N5O4S/c1-14-2-3-18(32(34)35)9-20(14)22-5-4-19(36-22)10-21-23(28)31-26(29-24(21)33)37-25(30-31)27-11-15-6-16(12-27)8-17(7-15)13-27/h2-5,9-10,15-17,28H,6-8,11-13H2,1H3/b21-10+,28-23-.

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

(6E)-2-(1-adamantyl)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 515.60 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-2-(1-adamantyl)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46254990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).