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

C26H21N7O4S — CID 162660327

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

N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 162660327) has the molecular formula C26H21N7O4S and a molecular weight of 527.57 g/mol. Its IUPAC name is N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
• PubChem CID: 162660327
• Molecular Formula: C26H21N7O4S
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.14
• IUPAC Name: N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
• SMILES: COc1ccc(-n2cc(COc3ccc(/C=N/Nc4nc(-c5ccc([N+](=O)[O-])cc5)cs4)cc3)nn2)cc1
• InChI: InChI=1S/C26H21N7O4S/c1-36-23-12-8-21(9-13-23)32-15-20(29-31-32)16-37-24-10-2-18(3-11-24)14-27-30-26-28-25(17-38-26)19-4-6-22(7-5-19)33(34)35/h2-15,17H,16H2,1H3,(H,28,30)/b27-14+
• InChIKey: DIBVYWHBWSBQCI-MZJWZYIUSA-N
• XLogP: 5.33
• TPSA: 129.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?

The IUPAC name of N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine (CID 162660327) is N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine.

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

The canonical SMILES for N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine is COc1ccc(-n2cc(COc3ccc(/C=N/Nc4nc(-c5ccc([N+](=O)[O-])cc5)cs4)cc3)nn2)cc1.

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

The InChIKey is DIBVYWHBWSBQCI-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H21N7O4S/c1-36-23-12-8-21(9-13-23)32-15-20(29-31-32)16-37-24-10-2-18(3-11-24)14-27-30-26-28-25(17-38-26)19-4-6-22(7-5-19)33(34)35/h2-15,17H,16H2,1H3,(H,28,30)/b27-14+.

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

N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine has a molecular weight of 527.57 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 162660327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).