4-[2-(4-methylbenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile

C23H16N2O3S — CID 46296986

IUPAC4-[2-(4-methylbenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
SMILESCc1ccc(C(=O)C2=CN(c3ccc(C#N)cc3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C23H16N2O3S/c1-16-6-10-18(11-7-16)23(26)22-15-25(19-12-8-17(14-24)9-13-19)20-4-2-3-5-21(20)29(22,27)28/h2-13,15H,1H3
InChIKeyIDVNQEHWNBDVET-UHFFFAOYSA-N
MW400.46 g/mol
LogP4.52
Rot. Bonds3

About 4-[2-(4-methylbenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile

4-[2-(4-methylbenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile (PubChem CID 46296986) has the molecular formula C23H16N2O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 4-[2-(4-methylbenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-methylbenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
PubChem CID46296986
Molecular FormulaC23H16N2O3S
Molecular Weight400.46 g/mol
Exact Mass400.09
IUPAC Name4-[2-(4-methylbenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
SMILESCc1ccc(C(=O)C2=CN(c3ccc(C#N)cc3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C23H16N2O3S/c1-16-6-10-18(11-7-16)23(26)22-15-25(19-12-8-17(14-24)9-13-19)20-4-2-3-5-21(20)29(22,27)28/h2-13,15H,1H3
InChIKeyIDVNQEHWNBDVET-UHFFFAOYSA-N
XLogP4.52
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-ethoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 46297133
[4-(4-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methylphenyl)methanone
CID 46296991
(4-methylphenyl)-[4-(3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46296965
4-[6-fluoro-2-(4-methoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 46297203
[4-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone
CID 46297010
4-[2-(3,4-dimethoxybenzoyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 46297339
4-(4-phenoxazin-10-ylbenzoyl)benzonitrile
CID 140898234
methyl 4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 50927926
(4-ethoxyphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297288
(2,4-dimethylphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297260
[4-(4-butylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone
CID 46390725
[4-(3-bromophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone
CID 46297207

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylbenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile?
The IUPAC name of 4-[2-(4-methylbenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile (CID 46296986) is 4-[2-(4-methylbenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-methylbenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-methylbenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile is Cc1ccc(C(=O)C2=CN(c3ccc(C#N)cc3)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 4-[2-(4-methylbenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile?
The InChIKey is IDVNQEHWNBDVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O3S/c1-16-6-10-18(11-7-16)23(26)22-15-25(19-12-8-17(14-24)9-13-19)20-4-2-3-5-21(20)29(22,27)28/h2-13,15H,1H3.
What are the key properties of 4-[2-(4-methylbenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile?
4-[2-(4-methylbenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile has a molecular weight of 400.46 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylbenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile is sourced from PubChem (CID 46296986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).