4-[2-(3,4-dimethoxybenzoyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile

C24H17FN2O5S — CID 46297339

IUPAC4-[2-(3,4-dimethoxybenzoyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
SMILESCOc1ccc(C(=O)C2=CN(c3ccc(C#N)cc3)c3cc(F)ccc3S2(=O)=O)cc1OC
InChIInChI=1S/C24H17FN2O5S/c1-31-20-9-5-16(11-21(20)32-2)24(28)23-14-27(18-7-3-15(13-26)4-8-18)19-12-17(25)6-10-22(19)33(23,29)30/h3-12,14H,1-2H3
InChIKeyLFOUTMVJCNGFFX-UHFFFAOYSA-N
MW464.47 g/mol
LogP4.36
Rot. Bonds5

About 4-[2-(3,4-dimethoxybenzoyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile

4-[2-(3,4-dimethoxybenzoyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile (PubChem CID 46297339) has the molecular formula C24H17FN2O5S and a molecular weight of 464.47 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxybenzoyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxybenzoyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
PubChem CID46297339
Molecular FormulaC24H17FN2O5S
Molecular Weight464.47 g/mol
Exact Mass464.08
IUPAC Name4-[2-(3,4-dimethoxybenzoyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
SMILESCOc1ccc(C(=O)C2=CN(c3ccc(C#N)cc3)c3cc(F)ccc3S2(=O)=O)cc1OC
InChIInChI=1S/C24H17FN2O5S/c1-31-20-9-5-16(11-21(20)32-2)24(28)23-14-27(18-7-3-15(13-26)4-8-18)19-12-17(25)6-10-22(19)33(23,29)30/h3-12,14H,1-2H3
InChIKeyLFOUTMVJCNGFFX-UHFFFAOYSA-N
XLogP4.36
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxybenzoyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile?
The IUPAC name of 4-[2-(3,4-dimethoxybenzoyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile (CID 46297339) is 4-[2-(3,4-dimethoxybenzoyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(3,4-dimethoxybenzoyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(3,4-dimethoxybenzoyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile is COc1ccc(C(=O)C2=CN(c3ccc(C#N)cc3)c3cc(F)ccc3S2(=O)=O)cc1OC.
What is the InChIKey of 4-[2-(3,4-dimethoxybenzoyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile?
The InChIKey is LFOUTMVJCNGFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O5S/c1-31-20-9-5-16(11-21(20)32-2)24(28)23-14-27(18-7-3-15(13-26)4-8-18)19-12-17(25)6-10-22(19)33(23,29)30/h3-12,14H,1-2H3.
What are the key properties of 4-[2-(3,4-dimethoxybenzoyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile?
4-[2-(3,4-dimethoxybenzoyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile has a molecular weight of 464.47 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxybenzoyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile is sourced from PubChem (CID 46297339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).