N-[(E)-[2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine

C24H20N4O3S — CID 110339591

About N-[(E)-[2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine

N-[(E)-[2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 110339591) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is N-[(E)-[2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[(E)-[2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
• PubChem CID: 110339591
• Molecular Formula: C24H20N4O3S
• Molecular Weight: 444.52 g/mol
• Exact Mass: 444.13
• IUPAC Name: N-[(E)-[2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
• SMILES: Cc1cccc(COc2ccccc2/C=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1
• InChI: InChI=1S/C24H20N4O3S/c1-17-5-4-6-18(13-17)15-31-23-8-3-2-7-20(23)14-25-27-24-26-22(16-32-24)19-9-11-21(12-10-19)28(29)30/h2-14,16H,15H2,1H3,(H,26,27)/b25-14+
• InChIKey: GUNBKUKVBXLTQD-AFUMVMLFSA-N
• XLogP: 6.05
• TPSA: 89.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.52
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
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 N-[(E)-[2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?

The IUPAC name of N-[(E)-[2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine (CID 110339591) is N-[(E)-[2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine.

What is the SMILES notation for N-[(E)-[2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?

The canonical SMILES for N-[(E)-[2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine is Cc1cccc(COc2ccccc2/C=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1.

What is the InChIKey of N-[(E)-[2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?

The InChIKey is GUNBKUKVBXLTQD-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-17-5-4-6-18(13-17)15-31-23-8-3-2-7-20(23)14-25-27-24-26-22(16-32-24)19-9-11-21(12-10-19)28(29)30/h2-14,16H,15H2,1H3,(H,26,27)/b25-14+.

What are the key properties of N-[(E)-[2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?

N-[(E)-[2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine has a molecular weight of 444.52 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 110339591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).