N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-amine

C29H21ClN4O3S — CID 98114884

About N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-amine

N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-amine (PubChem CID 98114884) has the molecular formula C29H21ClN4O3S and a molecular weight of 541.03 g/mol. Its IUPAC name is N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-amine
• PubChem CID: 98114884
• Molecular Formula: C29H21ClN4O3S
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.10
• IUPAC Name: N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-amine
• SMILES: O=[N+]([O-])c1ccc(-c2sc(N/N=C\c3ccc(OCc4ccc(Cl)cc4)cc3)nc2-c2ccccc2)cc1
• InChI: InChI=1S/C29H21ClN4O3S/c30-24-12-6-21(7-13-24)19-37-26-16-8-20(9-17-26)18-31-33-29-32-27(22-4-2-1-3-5-22)28(38-29)23-10-14-25(15-11-23)34(35)36/h1-18H,19H2,(H,32,33)/b31-18-
• InChIKey: SFZVKFDJXMIYAT-MNBJERMJSA-N
• XLogP: 8.06
• TPSA: 89.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	8.06
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-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-amine?

The IUPAC name of N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-amine (CID 98114884) is N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-amine.

What is the SMILES notation for N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-amine?

The canonical SMILES for N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-amine is O=[N+]([O-])c1ccc(-c2sc(N/N=C\c3ccc(OCc4ccc(Cl)cc4)cc3)nc2-c2ccccc2)cc1.

What is the InChIKey of N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-amine?

The InChIKey is SFZVKFDJXMIYAT-MNBJERMJSA-N. The full InChI is InChI=1S/C29H21ClN4O3S/c30-24-12-6-21(7-13-24)19-37-26-16-8-20(9-17-26)18-31-33-29-32-27(22-4-2-1-3-5-22)28(38-29)23-10-14-25(15-11-23)34(35)36/h1-18H,19H2,(H,32,33)/b31-18-.

What are the key properties of N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-amine?

N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 541.03 g/mol, XLogP of 8.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 98114884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).