N-(3-chloro-4-methylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine

C23H26ClN3O2S — CID 23880177

About N-(3-chloro-4-methylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine

N-(3-chloro-4-methylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23880177) has the molecular formula C23H26ClN3O2S and a molecular weight of 444.00 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
• PubChem CID: 23880177
• Molecular Formula: C23H26ClN3O2S
• Molecular Weight: 444.00 g/mol
• Exact Mass: 443.14
• IUPAC Name: N-(3-chloro-4-methylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
• SMILES: Cc1ccc(/N=c2\scc(-c3ccc([N+](=O)[O-])cc3)n2C(C)CCC(C)C)cc1Cl
• InChI: InChI=1S/C23H26ClN3O2S/c1-15(2)5-7-17(4)26-22(18-8-11-20(12-9-18)27(28)29)14-30-23(26)25-19-10-6-16(3)21(24)13-19/h6,8-15,17H,5,7H2,1-4H3/b25-23-
• InChIKey: HFCLGMRLICNNOB-BZZOAKBMSA-N
• XLogP: 7.32
• TPSA: 60.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.00
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', '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 N-(3-chloro-4-methylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

The IUPAC name of N-(3-chloro-4-methylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (CID 23880177) is N-(3-chloro-4-methylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

The canonical SMILES for N-(3-chloro-4-methylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is Cc1ccc(/N=c2\scc(-c3ccc([N+](=O)[O-])cc3)n2C(C)CCC(C)C)cc1Cl.

What is the InChIKey of N-(3-chloro-4-methylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

The InChIKey is HFCLGMRLICNNOB-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H26ClN3O2S/c1-15(2)5-7-17(4)26-22(18-8-11-20(12-9-18)27(28)29)14-30-23(26)25-19-10-6-16(3)21(24)13-19/h6,8-15,17H,5,7H2,1-4H3/b25-23-.

What are the key properties of N-(3-chloro-4-methylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

N-(3-chloro-4-methylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 444.00 g/mol, XLogP of 7.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-3-(5-methylhexan-2-yl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23880177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).