(2,4-dimethylphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone

C24H19F2NO3S — CID 46297260

IUPAC(2,4-dimethylphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
SMILESCc1ccc(C(=O)C2=CN(c3ccc(C)c(F)c3)c3cc(F)ccc3S2(=O)=O)c(C)c1
InChIInChI=1S/C24H19F2NO3S/c1-14-4-8-19(16(3)10-14)24(28)23-13-27(18-7-5-15(2)20(26)12-18)21-11-17(25)6-9-22(21)31(23,29)30/h4-13H,1-3H3
InChIKeyYEHRVIUZRJMLGG-UHFFFAOYSA-N
MW439.48 g/mol
LogP5.54
Rot. Bonds3

About (2,4-dimethylphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone

(2,4-dimethylphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone (PubChem CID 46297260) has the molecular formula C24H19F2NO3S and a molecular weight of 439.48 g/mol. Its IUPAC name is (2,4-dimethylphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethylphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
PubChem CID46297260
Molecular FormulaC24H19F2NO3S
Molecular Weight439.48 g/mol
Exact Mass439.11
IUPAC Name(2,4-dimethylphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
SMILESCc1ccc(C(=O)C2=CN(c3ccc(C)c(F)c3)c3cc(F)ccc3S2(=O)=O)c(C)c1
InChIInChI=1S/C24H19F2NO3S/c1-14-4-8-19(16(3)10-14)24(28)23-13-27(18-7-5-15(2)20(26)12-18)21-11-17(25)6-9-22(21)31(23,29)30/h4-13H,1-3H3
InChIKeyYEHRVIUZRJMLGG-UHFFFAOYSA-N
XLogP5.54
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Related Compounds

[4-(3-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(2,4-dimethylphenyl)methanone
CID 46297255
(4-ethoxyphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297288
methyl 4-(4-bromo-3-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 50927961
[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(3,4-dimethoxyphenyl)methanone
CID 46297343
[4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone
CID 50928462
4-(3,4-dimethylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
CID 53125323
[4-(3-bromophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone
CID 46297207
(4-methylphenyl)-[4-(3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46296965
(3,4-dimethoxyphenyl)-(6-fluoro-1,1-dioxo-4-phenyl-1λ6,4-benzothiazin-2-yl)methanone
CID 46297324
methyl 4-(3,4-difluorophenyl)-7-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 50927981
4-[2-(3,4-dimethoxybenzoyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 46297339
(2,4-dimethylphenyl)-(2,4,6-trifluorophenyl)methanone
CID 43338550

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
The IUPAC name of (2,4-dimethylphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone (CID 46297260) is (2,4-dimethylphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone.
What is the SMILES notation for (2,4-dimethylphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
The canonical SMILES for (2,4-dimethylphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone is Cc1ccc(C(=O)C2=CN(c3ccc(C)c(F)c3)c3cc(F)ccc3S2(=O)=O)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
The InChIKey is YEHRVIUZRJMLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2NO3S/c1-14-4-8-19(16(3)10-14)24(28)23-13-27(18-7-5-15(2)20(26)12-18)21-11-17(25)6-9-22(21)31(23,29)30/h4-13H,1-3H3.
What are the key properties of (2,4-dimethylphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
(2,4-dimethylphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone has a molecular weight of 439.48 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone is sourced from PubChem (CID 46297260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).