6-[2-(2,4-difluorophenyl)imino-3-prop-2-enyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C20H15F2N3O2S — CID 23734261

About 6-[2-(2,4-difluorophenyl)imino-3-prop-2-enyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-(2,4-difluorophenyl)imino-3-prop-2-enyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23734261) has the molecular formula C20H15F2N3O2S and a molecular weight of 399.42 g/mol. Its IUPAC name is 6-[2-(2,4-difluorophenyl)imino-3-prop-2-enyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[2-(2,4-difluorophenyl)imino-3-prop-2-enyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 23734261
• Molecular Formula: C20H15F2N3O2S
• Molecular Weight: 399.42 g/mol
• Exact Mass: 399.09
• IUPAC Name: 6-[2-(2,4-difluorophenyl)imino-3-prop-2-enyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
• SMILES: C=CCn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(F)cc1F
• InChI: InChI=1S/C20H15F2N3O2S/c1-2-7-25-17(12-3-6-18-16(8-12)23-19(26)10-27-18)11-28-20(25)24-15-5-4-13(21)9-14(15)22/h2-6,8-9,11H,1,7,10H2,(H,23,26)/b24-20-
• InChIKey: UYUVWQZHFKNWOD-GFMRDNFCSA-N
• XLogP: 4.24
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.42
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[2-(2,4-difluorophenyl)imino-3-prop-2-enyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23734261) is 6-[2-(2,4-difluorophenyl)imino-3-prop-2-enyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

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

The canonical SMILES for 6-[2-(2,4-difluorophenyl)imino-3-prop-2-enyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is C=CCn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccc(F)cc1F.

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

The InChIKey is UYUVWQZHFKNWOD-GFMRDNFCSA-N. The full InChI is InChI=1S/C20H15F2N3O2S/c1-2-7-25-17(12-3-6-18-16(8-12)23-19(26)10-27-18)11-28-20(25)24-15-5-4-13(21)9-14(15)22/h2-6,8-9,11H,1,7,10H2,(H,23,26)/b24-20-.

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

6-[2-(2,4-difluorophenyl)imino-3-prop-2-enyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 399.42 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2,4-difluorophenyl)imino-3-prop-2-enyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23734261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).