6-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C25H18FN3O4S — CID 23739058

About 6-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23739058) has the molecular formula C25H18FN3O4S and a molecular weight of 475.50 g/mol. Its IUPAC name is 6-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 23739058
• Molecular Formula: C25H18FN3O4S
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.10
• IUPAC Name: 6-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: O=C1COc2ccc(-c3cs/c(=N\c4ccc(F)cc4)n3Cc3ccc4c(c3)OCO4)cc2N1
• InChI: InChI=1S/C25H18FN3O4S/c26-17-3-5-18(6-4-17)27-25-29(11-15-1-7-22-23(9-15)33-14-32-22)20(13-34-25)16-2-8-21-19(10-16)28-24(30)12-31-21/h1-10,13H,11-12,14H2,(H,28,30)/b27-25-
• InChIKey: SGGCVPUNXBBOJI-RFBIWTDZSA-N
• XLogP: 4.70
• TPSA: 74.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23739058) is 6-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3cs/c(=N\c4ccc(F)cc4)n3Cc3ccc4c(c3)OCO4)cc2N1.

What is the InChIKey of 6-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

The InChIKey is SGGCVPUNXBBOJI-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H18FN3O4S/c26-17-3-5-18(6-4-17)27-25-29(11-15-1-7-22-23(9-15)33-14-32-22)20(13-34-25)16-2-8-21-19(10-16)28-24(30)12-31-21/h1-10,13H,11-12,14H2,(H,28,30)/b27-25-.

What are the key properties of 6-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?

6-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 475.50 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23739058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).