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

C23H15FN2O4S — CID 46297203

IUPAC4-[6-fluoro-2-(4-methoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
SMILESCOc1ccc(C(=O)C2=CN(c3ccc(C#N)cc3)c3cc(F)ccc3S2(=O)=O)cc1
InChIInChI=1S/C23H15FN2O4S/c1-30-19-9-4-16(5-10-19)23(27)22-14-26(18-7-2-15(13-25)3-8-18)20-12-17(24)6-11-21(20)31(22,28)29/h2-12,14H,1H3
InChIKeySAXQEJYXUQLDTN-UHFFFAOYSA-N
MW434.45 g/mol
LogP4.36
Rot. Bonds4

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

4-[6-fluoro-2-(4-methoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile (PubChem CID 46297203) has the molecular formula C23H15FN2O4S and a molecular weight of 434.45 g/mol. Its IUPAC name is 4-[6-fluoro-2-(4-methoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-fluoro-2-(4-methoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
PubChem CID46297203
Molecular FormulaC23H15FN2O4S
Molecular Weight434.45 g/mol
Exact Mass434.07
IUPAC Name4-[6-fluoro-2-(4-methoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
SMILESCOc1ccc(C(=O)C2=CN(c3ccc(C#N)cc3)c3cc(F)ccc3S2(=O)=O)cc1
InChIInChI=1S/C23H15FN2O4S/c1-30-19-9-4-16(5-10-19)23(27)22-14-26(18-7-2-15(13-25)3-8-18)20-12-17(24)6-11-21(20)31(22,28)29/h2-12,14H,1H3
InChIKeySAXQEJYXUQLDTN-UHFFFAOYSA-N
XLogP4.36
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[6-fluoro-2-(4-methoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile?
The IUPAC name of 4-[6-fluoro-2-(4-methoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile (CID 46297203) is 4-[6-fluoro-2-(4-methoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile.
What is the SMILES notation for 4-[6-fluoro-2-(4-methoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile?
The canonical SMILES for 4-[6-fluoro-2-(4-methoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile is COc1ccc(C(=O)C2=CN(c3ccc(C#N)cc3)c3cc(F)ccc3S2(=O)=O)cc1.
What is the InChIKey of 4-[6-fluoro-2-(4-methoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile?
The InChIKey is SAXQEJYXUQLDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN2O4S/c1-30-19-9-4-16(5-10-19)23(27)22-14-26(18-7-2-15(13-25)3-8-18)20-12-17(24)6-11-21(20)31(22,28)29/h2-12,14H,1H3.
What are the key properties of 4-[6-fluoro-2-(4-methoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile?
4-[6-fluoro-2-(4-methoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile has a molecular weight of 434.45 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-2-(4-methoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile is sourced from PubChem (CID 46297203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).