6-[2-(4-chloro-3-fluorophenyl)imino-3-pentan-3-yl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C22H21ClFN3O2S — CID 23960054

About 6-[2-(4-chloro-3-fluorophenyl)imino-3-pentan-3-yl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-(4-chloro-3-fluorophenyl)imino-3-pentan-3-yl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23960054) has the molecular formula C22H21ClFN3O2S and a molecular weight of 445.95 g/mol. Its IUPAC name is 6-[2-(4-chloro-3-fluorophenyl)imino-3-pentan-3-yl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[2-(4-chloro-3-fluorophenyl)imino-3-pentan-3-yl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 23960054
• Molecular Formula: C22H21ClFN3O2S
• Molecular Weight: 445.95 g/mol
• Exact Mass: 445.10
• IUPAC Name: 6-[2-(4-chloro-3-fluorophenyl)imino-3-pentan-3-yl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: CCC(CC)n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C22H21ClFN3O2S/c1-3-15(4-2)27-19(13-5-8-20-18(9-13)26-21(28)11-29-20)12-30-22(27)25-14-6-7-16(23)17(24)10-14/h5-10,12,15H,3-4,11H2,1-2H3,(H,26,28)/b25-22-
• InChIKey: QWQZBBCKQIAOLA-LVWGJNHUSA-N
• XLogP: 5.93
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.95
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chloro-3-fluorophenyl)imino-3-pentan-3-yl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[2-(4-chloro-3-fluorophenyl)imino-3-pentan-3-yl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23960054) is 6-[2-(4-chloro-3-fluorophenyl)imino-3-pentan-3-yl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[2-(4-chloro-3-fluorophenyl)imino-3-pentan-3-yl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[2-(4-chloro-3-fluorophenyl)imino-3-pentan-3-yl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CCC(CC)n1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(Cl)c(F)c1.

What is the InChIKey of 6-[2-(4-chloro-3-fluorophenyl)imino-3-pentan-3-yl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The InChIKey is QWQZBBCKQIAOLA-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H21ClFN3O2S/c1-3-15(4-2)27-19(13-5-8-20-18(9-13)26-21(28)11-29-20)12-30-22(27)25-14-6-7-16(23)17(24)10-14/h5-10,12,15H,3-4,11H2,1-2H3,(H,26,28)/b25-22-.

What are the key properties of 6-[2-(4-chloro-3-fluorophenyl)imino-3-pentan-3-yl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

6-[2-(4-chloro-3-fluorophenyl)imino-3-pentan-3-yl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 445.95 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-chloro-3-fluorophenyl)imino-3-pentan-3-yl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23960054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).