3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine

C24H23N5O2S — CID 23799110

About 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine

3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine (PubChem CID 23799110) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
• PubChem CID: 23799110
• Molecular Formula: C24H23N5O2S
• Molecular Weight: 445.55 g/mol
• Exact Mass: 445.16
• IUPAC Name: 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
• SMILES: CC1(C)C2CC=C(C=Nn3c(-c4ccc([N+](=O)[O-])cc4)cs/c3=N\c3cccnc3)C1C2
• InChI: InChI=1S/C24H23N5O2S/c1-24(2)18-8-5-17(21(24)12-18)13-26-28-22(16-6-9-20(10-7-16)29(30)31)15-32-23(28)27-19-4-3-11-25-14-19/h3-7,9-11,13-15,18,21H,8,12H2,1-2H3/b26-13?,27-23-
• InChIKey: NUWLUZCVRUMTFH-VPBBEKCQSA-N
• XLogP: 5.58
• TPSA: 85.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.55
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine?

The IUPAC name of 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine (CID 23799110) is 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine.

What is the SMILES notation for 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine?

The canonical SMILES for 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine is CC1(C)C2CC=C(C=Nn3c(-c4ccc([N+](=O)[O-])cc4)cs/c3=N\c3cccnc3)C1C2.

What is the InChIKey of 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine?

The InChIKey is NUWLUZCVRUMTFH-VPBBEKCQSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-24(2)18-8-5-17(21(24)12-18)13-26-28-22(16-6-9-20(10-7-16)29(30)31)15-32-23(28)27-19-4-3-11-25-14-19/h3-7,9-11,13-15,18,21H,8,12H2,1-2H3/b26-13?,27-23-.

What are the key properties of 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine?

3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine has a molecular weight of 445.55 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-4-(4-nitrophenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23799110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).