6-[2-[1-(2,4-dichlorophenyl)ethylimino]-3-[(E)-[2-(4-fluorophenyl)pyrazol-3-yl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C29H21Cl2FN6O2S — CID 167882978

About 6-[2-[1-(2,4-dichlorophenyl)ethylimino]-3-[(E)-[2-(4-fluorophenyl)pyrazol-3-yl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-[1-(2,4-dichlorophenyl)ethylimino]-3-[(E)-[2-(4-fluorophenyl)pyrazol-3-yl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 167882978) has the molecular formula C29H21Cl2FN6O2S and a molecular weight of 607.50 g/mol. Its IUPAC name is 6-[2-[1-(2,4-dichlorophenyl)ethylimino]-3-[(E)-[2-(4-fluorophenyl)pyrazol-3-yl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[2-[1-(2,4-dichlorophenyl)ethylimino]-3-[(E)-[2-(4-fluorophenyl)pyrazol-3-yl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 167882978
• Molecular Formula: C29H21Cl2FN6O2S
• Molecular Weight: 607.50 g/mol
• Exact Mass: 606.08
• IUPAC Name: 6-[2-[1-(2,4-dichlorophenyl)ethylimino]-3-[(E)-[2-(4-fluorophenyl)pyrazol-3-yl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: CC(/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C/c1ccnn1-c1ccc(F)cc1)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H21Cl2FN6O2S/c1-17(23-8-3-19(30)13-24(23)31)35-29-38(34-14-22-10-11-33-37(22)21-6-4-20(32)5-7-21)26(16-41-29)18-2-9-27-25(12-18)36-28(39)15-40-27/h2-14,16-17H,15H2,1H3,(H,36,39)/b34-14+,35-29-
• InChIKey: XXDYAEHJJBVEIX-RXKBKZKZSA-N
• XLogP: 6.72
• TPSA: 85.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.50
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-(2,4-dichlorophenyl)ethylimino]-3-[(E)-[2-(4-fluorophenyl)pyrazol-3-yl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[2-[1-(2,4-dichlorophenyl)ethylimino]-3-[(E)-[2-(4-fluorophenyl)pyrazol-3-yl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 167882978) is 6-[2-[1-(2,4-dichlorophenyl)ethylimino]-3-[(E)-[2-(4-fluorophenyl)pyrazol-3-yl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[2-[1-(2,4-dichlorophenyl)ethylimino]-3-[(E)-[2-(4-fluorophenyl)pyrazol-3-yl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[2-[1-(2,4-dichlorophenyl)ethylimino]-3-[(E)-[2-(4-fluorophenyl)pyrazol-3-yl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CC(/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C/c1ccnn1-c1ccc(F)cc1)c1ccc(Cl)cc1Cl.

What is the InChIKey of 6-[2-[1-(2,4-dichlorophenyl)ethylimino]-3-[(E)-[2-(4-fluorophenyl)pyrazol-3-yl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The InChIKey is XXDYAEHJJBVEIX-RXKBKZKZSA-N. The full InChI is InChI=1S/C29H21Cl2FN6O2S/c1-17(23-8-3-19(30)13-24(23)31)35-29-38(34-14-22-10-11-33-37(22)21-6-4-20(32)5-7-21)26(16-41-29)18-2-9-27-25(12-18)36-28(39)15-40-27/h2-14,16-17H,15H2,1H3,(H,36,39)/b34-14+,35-29-.

What are the key properties of 6-[2-[1-(2,4-dichlorophenyl)ethylimino]-3-[(E)-[2-(4-fluorophenyl)pyrazol-3-yl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

6-[2-[1-(2,4-dichlorophenyl)ethylimino]-3-[(E)-[2-(4-fluorophenyl)pyrazol-3-yl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 607.50 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[1-(2,4-dichlorophenyl)ethylimino]-3-[(E)-[2-(4-fluorophenyl)pyrazol-3-yl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 167882978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).