(E)-N-[(E)-[1,3-bis(4-methylphenyl)pyrazol-4-yl]methylideneamino]-4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-imine

C33H26BrN5S — CID 118734039

About (E)-N-[(E)-[1,3-bis(4-methylphenyl)pyrazol-4-yl]methylideneamino]-4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-imine

(E)-N-[(E)-[1,3-bis(4-methylphenyl)pyrazol-4-yl]methylideneamino]-4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-imine (PubChem CID 118734039) has the molecular formula C33H26BrN5S and a molecular weight of 604.58 g/mol. Its IUPAC name is (E)-N-[(E)-[1,3-bis(4-methylphenyl)pyrazol-4-yl]methylideneamino]-4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: (E)-N-[(E)-[1,3-bis(4-methylphenyl)pyrazol-4-yl]methylideneamino]-4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-imine
• PubChem CID: 118734039
• Molecular Formula: C33H26BrN5S
• Molecular Weight: 604.58 g/mol
• Exact Mass: 603.11
• IUPAC Name: (E)-N-[(E)-[1,3-bis(4-methylphenyl)pyrazol-4-yl]methylideneamino]-4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-imine
• SMILES: Cc1ccc(-c2nn(-c3ccc(C)cc3)cc2/C=N/N=c2/scc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C33H26BrN5S/c1-23-8-12-26(13-9-23)32-27(21-38(37-32)29-18-10-24(2)11-19-29)20-35-36-33-39(30-6-4-3-5-7-30)31(22-40-33)25-14-16-28(34)17-15-25/h3-22H,1-2H3/b35-20+,36-33+
• InChIKey: FPNMARGEMMGCRD-NBCKLLQOSA-N
• XLogP: 8.37
• TPSA: 47.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.58
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-[1,3-bis(4-methylphenyl)pyrazol-4-yl]methylideneamino]-4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-imine?

The IUPAC name of (E)-N-[(E)-[1,3-bis(4-methylphenyl)pyrazol-4-yl]methylideneamino]-4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-imine (CID 118734039) is (E)-N-[(E)-[1,3-bis(4-methylphenyl)pyrazol-4-yl]methylideneamino]-4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-imine.

What is the SMILES notation for (E)-N-[(E)-[1,3-bis(4-methylphenyl)pyrazol-4-yl]methylideneamino]-4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-imine?

The canonical SMILES for (E)-N-[(E)-[1,3-bis(4-methylphenyl)pyrazol-4-yl]methylideneamino]-4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-imine is Cc1ccc(-c2nn(-c3ccc(C)cc3)cc2/C=N/N=c2/scc(-c3ccc(Br)cc3)n2-c2ccccc2)cc1.

What is the InChIKey of (E)-N-[(E)-[1,3-bis(4-methylphenyl)pyrazol-4-yl]methylideneamino]-4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-imine?

The InChIKey is FPNMARGEMMGCRD-NBCKLLQOSA-N. The full InChI is InChI=1S/C33H26BrN5S/c1-23-8-12-26(13-9-23)32-27(21-38(37-32)29-18-10-24(2)11-19-29)20-35-36-33-39(30-6-4-3-5-7-30)31(22-40-33)25-14-16-28(34)17-15-25/h3-22H,1-2H3/b35-20+,36-33+.

What are the key properties of (E)-N-[(E)-[1,3-bis(4-methylphenyl)pyrazol-4-yl]methylideneamino]-4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-imine?

(E)-N-[(E)-[1,3-bis(4-methylphenyl)pyrazol-4-yl]methylideneamino]-4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-imine has a molecular weight of 604.58 g/mol, XLogP of 8.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(E)-[1,3-bis(4-methylphenyl)pyrazol-4-yl]methylideneamino]-4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 118734039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).