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

C24H16ClF2N3O2S — CID 23854296

IUPAC6-[3-[(3-chlorophenyl)methyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3cs/c(=N\c4ccc(F)cc4F)n3Cc3cccc(Cl)c3)cc2N1
InChIInChI=1S/C24H16ClF2N3O2S/c25-16-3-1-2-14(8-16)11-30-21(15-4-7-22-20(9-15)28-23(31)12-32-22)13-33-24(30)29-19-6-5-17(26)10-18(19)27/h1-10,13H,11-12H2,(H,28,31)/b29-24-
InChIKeyKAILXJGPSADXPF-OLFWJLLRSA-N
MW483.93 g/mol
LogP5.76
Rot. Bonds4

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

6-[3-[(3-chlorophenyl)methyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23854296) has the molecular formula C24H16ClF2N3O2S and a molecular weight of 483.93 g/mol. Its IUPAC name is 6-[3-[(3-chlorophenyl)methyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[(3-chlorophenyl)methyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID23854296
Molecular FormulaC24H16ClF2N3O2S
Molecular Weight483.93 g/mol
Exact Mass483.06
IUPAC Name6-[3-[(3-chlorophenyl)methyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3cs/c(=N\c4ccc(F)cc4F)n3Cc3cccc(Cl)c3)cc2N1
InChIInChI=1S/C24H16ClF2N3O2S/c25-16-3-1-2-14(8-16)11-30-21(15-4-7-22-20(9-15)28-23(31)12-32-22)13-33-24(30)29-19-6-5-17(26)10-18(19)27/h1-10,13H,11-12H2,(H,28,31)/b29-24-
InChIKeyKAILXJGPSADXPF-OLFWJLLRSA-N
XLogP5.76
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.93
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(3-chlorophenyl)methyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[(3-chlorophenyl)methyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23854296) is 6-[3-[(3-chlorophenyl)methyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[(3-chlorophenyl)methyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[(3-chlorophenyl)methyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3cs/c(=N\c4ccc(F)cc4F)n3Cc3cccc(Cl)c3)cc2N1.
What is the InChIKey of 6-[3-[(3-chlorophenyl)methyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is KAILXJGPSADXPF-OLFWJLLRSA-N. The full InChI is InChI=1S/C24H16ClF2N3O2S/c25-16-3-1-2-14(8-16)11-30-21(15-4-7-22-20(9-15)28-23(31)12-32-22)13-33-24(30)29-19-6-5-17(26)10-18(19)27/h1-10,13H,11-12H2,(H,28,31)/b29-24-.
What are the key properties of 6-[3-[(3-chlorophenyl)methyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[3-[(3-chlorophenyl)methyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 483.93 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(3-chlorophenyl)methyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23854296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).