6-[3-[(E)-[4-chloro-2-(2,5-dichlorophenoxy)phenyl]methylideneamino]-2-[(4-fluorophenyl)methylimino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C31H20Cl3FN4O3S — CID 167881911

About 6-[3-[(E)-[4-chloro-2-(2,5-dichlorophenoxy)phenyl]methylideneamino]-2-[(4-fluorophenyl)methylimino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[3-[(E)-[4-chloro-2-(2,5-dichlorophenoxy)phenyl]methylideneamino]-2-[(4-fluorophenyl)methylimino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 167881911) has the molecular formula C31H20Cl3FN4O3S and a molecular weight of 653.95 g/mol. Its IUPAC name is 6-[3-[(E)-[4-chloro-2-(2,5-dichlorophenoxy)phenyl]methylideneamino]-2-[(4-fluorophenyl)methylimino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[3-[(E)-[4-chloro-2-(2,5-dichlorophenoxy)phenyl]methylideneamino]-2-[(4-fluorophenyl)methylimino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 167881911
• Molecular Formula: C31H20Cl3FN4O3S
• Molecular Weight: 653.95 g/mol
• Exact Mass: 652.03
• IUPAC Name: 6-[3-[(E)-[4-chloro-2-(2,5-dichlorophenoxy)phenyl]methylideneamino]-2-[(4-fluorophenyl)methylimino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: O=C1COc2ccc(-c3cs/c(=N\Cc4ccc(F)cc4)n3/N=C/c3ccc(Cl)cc3Oc3cc(Cl)ccc3Cl)cc2N1
• InChI: InChI=1S/C31H20Cl3FN4O3S/c32-21-5-3-20(28(12-21)42-29-13-22(33)6-9-24(29)34)15-37-39-26(19-4-10-27-25(11-19)38-30(40)16-41-27)17-43-31(39)36-14-18-1-7-23(35)8-2-18/h1-13,15,17H,14,16H2,(H,38,40)/b36-31-,37-15+
• InChIKey: RYYYBFIYVXHVOB-HSYBQJHBSA-N
• XLogP: 8.42
• TPSA: 77.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.95
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(E)-[4-chloro-2-(2,5-dichlorophenoxy)phenyl]methylideneamino]-2-[(4-fluorophenyl)methylimino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[3-[(E)-[4-chloro-2-(2,5-dichlorophenoxy)phenyl]methylideneamino]-2-[(4-fluorophenyl)methylimino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 167881911) is 6-[3-[(E)-[4-chloro-2-(2,5-dichlorophenoxy)phenyl]methylideneamino]-2-[(4-fluorophenyl)methylimino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[3-[(E)-[4-chloro-2-(2,5-dichlorophenoxy)phenyl]methylideneamino]-2-[(4-fluorophenyl)methylimino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[3-[(E)-[4-chloro-2-(2,5-dichlorophenoxy)phenyl]methylideneamino]-2-[(4-fluorophenyl)methylimino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3cs/c(=N\Cc4ccc(F)cc4)n3/N=C/c3ccc(Cl)cc3Oc3cc(Cl)ccc3Cl)cc2N1.

What is the InChIKey of 6-[3-[(E)-[4-chloro-2-(2,5-dichlorophenoxy)phenyl]methylideneamino]-2-[(4-fluorophenyl)methylimino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The InChIKey is RYYYBFIYVXHVOB-HSYBQJHBSA-N. The full InChI is InChI=1S/C31H20Cl3FN4O3S/c32-21-5-3-20(28(12-21)42-29-13-22(33)6-9-24(29)34)15-37-39-26(19-4-10-27-25(11-19)38-30(40)16-41-27)17-43-31(39)36-14-18-1-7-23(35)8-2-18/h1-13,15,17H,14,16H2,(H,38,40)/b36-31-,37-15+.

What are the key properties of 6-[3-[(E)-[4-chloro-2-(2,5-dichlorophenoxy)phenyl]methylideneamino]-2-[(4-fluorophenyl)methylimino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

6-[3-[(E)-[4-chloro-2-(2,5-dichlorophenoxy)phenyl]methylideneamino]-2-[(4-fluorophenyl)methylimino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 653.95 g/mol, XLogP of 8.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(E)-[4-chloro-2-(2,5-dichlorophenoxy)phenyl]methylideneamino]-2-[(4-fluorophenyl)methylimino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 167881911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).