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

C21H20FN3O2S — CID 23966477

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

6-[3-butyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23966477) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is 6-[3-butyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[3-butyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 23966477
• Molecular Formula: C21H20FN3O2S
• Molecular Weight: 397.48 g/mol
• Exact Mass: 397.13
• IUPAC Name: 6-[3-butyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: CCCCn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(F)cc1
• InChI: InChI=1S/C21H20FN3O2S/c1-2-3-10-25-18(13-28-21(25)23-16-7-5-15(22)6-8-16)14-4-9-19-17(11-14)24-20(26)12-27-19/h4-9,11,13H,2-3,10,12H2,1H3,(H,24,26)/b23-21-
• InChIKey: QBHMNBLUGPRMFY-LNVKXUELSA-N
• XLogP: 4.72
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.48
LogP ≤ 5	4.72
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-[3-butyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[3-butyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23966477) is 6-[3-butyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

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

The canonical SMILES for 6-[3-butyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CCCCn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(F)cc1.

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

The InChIKey is QBHMNBLUGPRMFY-LNVKXUELSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c1-2-3-10-25-18(13-28-21(25)23-16-7-5-15(22)6-8-16)14-4-9-19-17(11-14)24-20(26)12-27-19/h4-9,11,13H,2-3,10,12H2,1H3,(H,24,26)/b23-21-.

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

6-[3-butyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 397.48 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-butyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23966477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).