[4-(4-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methylphenyl)methanone

C22H16FNO3S — CID 46296991

IUPAC[4-(4-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)C2=CN(c3ccc(F)cc3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C22H16FNO3S/c1-15-6-8-16(9-7-15)22(25)21-14-24(18-12-10-17(23)11-13-18)19-4-2-3-5-20(19)28(21,26)27/h2-14H,1H3
InChIKeyJDZNMBMXKBBFIZ-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.78
Rot. Bonds3

About [4-(4-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methylphenyl)methanone

[4-(4-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methylphenyl)methanone (PubChem CID 46296991) has the molecular formula C22H16FNO3S and a molecular weight of 393.44 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methylphenyl)methanone
PubChem CID46296991
Molecular FormulaC22H16FNO3S
Molecular Weight393.44 g/mol
Exact Mass393.08
IUPAC Name[4-(4-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)C2=CN(c3ccc(F)cc3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C22H16FNO3S/c1-15-6-8-16(9-7-15)22(25)21-14-24(18-12-10-17(23)11-13-18)19-4-2-3-5-20(19)28(21,26)27/h2-14H,1H3
InChIKeyJDZNMBMXKBBFIZ-UHFFFAOYSA-N
XLogP4.78
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.78
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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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-(4-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methylphenyl)methanone (CID 46296991) is [4-(4-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-(4-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-(4-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)C2=CN(c3ccc(F)cc3)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of [4-(4-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methylphenyl)methanone?
The InChIKey is JDZNMBMXKBBFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO3S/c1-15-6-8-16(9-7-15)22(25)21-14-24(18-12-10-17(23)11-13-18)19-4-2-3-5-20(19)28(21,26)27/h2-14H,1H3.
What are the key properties of [4-(4-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methylphenyl)methanone?
[4-(4-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methylphenyl)methanone has a molecular weight of 393.44 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 46296991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).