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

C20H16FN3O2S — CID 23732729

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

6-[3-cyclopropyl-2-(2-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23732729) has the molecular formula C20H16FN3O2S and a molecular weight of 381.43 g/mol. Its IUPAC name is 6-[3-cyclopropyl-2-(2-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[3-cyclopropyl-2-(2-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 23732729
• Molecular Formula: C20H16FN3O2S
• Molecular Weight: 381.43 g/mol
• Exact Mass: 381.09
• IUPAC Name: 6-[3-cyclopropyl-2-(2-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: O=C1COc2ccc(-c3cs/c(=N\c4ccccc4F)n3C3CC3)cc2N1
• InChI: InChI=1S/C20H16FN3O2S/c21-14-3-1-2-4-15(14)23-20-24(13-6-7-13)17(11-27-20)12-5-8-18-16(9-12)22-19(25)10-26-18/h1-5,8-9,11,13H,6-7,10H2,(H,22,25)/b23-20-
• InChIKey: FTONVNXKBNHRRY-ATJXCDBQSA-N
• XLogP: 4.25
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.43
LogP ≤ 5	4.25
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-cyclopropyl-2-(2-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[3-cyclopropyl-2-(2-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23732729) is 6-[3-cyclopropyl-2-(2-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

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

The canonical SMILES for 6-[3-cyclopropyl-2-(2-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3cs/c(=N\c4ccccc4F)n3C3CC3)cc2N1.

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

The InChIKey is FTONVNXKBNHRRY-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H16FN3O2S/c21-14-3-1-2-4-15(14)23-20-24(13-6-7-13)17(11-27-20)12-5-8-18-16(9-12)22-19(25)10-26-18/h1-5,8-9,11,13H,6-7,10H2,(H,22,25)/b23-20-.

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

6-[3-cyclopropyl-2-(2-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 381.43 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-cyclopropyl-2-(2-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23732729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).