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

C23H17ClFNO5S — CID 46297343

IUPAC[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2=CN(c3ccc(Cl)cc3)c3cc(F)ccc3S2(=O)=O)cc1OC
InChIInChI=1S/C23H17ClFNO5S/c1-30-19-9-3-14(11-20(19)31-2)23(27)22-13-26(17-7-4-15(24)5-8-17)18-12-16(25)6-10-21(18)32(22,28)29/h3-13H,1-2H3
InChIKeyHCJDIJSEZKYUGA-UHFFFAOYSA-N
MW473.91 g/mol
LogP5.15
Rot. Bonds5

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

[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 46297343) has the molecular formula C23H17ClFNO5S and a molecular weight of 473.91 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID46297343
Molecular FormulaC23H17ClFNO5S
Molecular Weight473.91 g/mol
Exact Mass473.05
IUPAC Name[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2=CN(c3ccc(Cl)cc3)c3cc(F)ccc3S2(=O)=O)cc1OC
InChIInChI=1S/C23H17ClFNO5S/c1-30-19-9-3-14(11-20(19)31-2)23(27)22-13-26(17-7-4-15(24)5-8-17)18-12-16(25)6-10-21(18)32(22,28)29/h3-13H,1-2H3
InChIKeyHCJDIJSEZKYUGA-UHFFFAOYSA-N
XLogP5.15
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.91
LogP ≤ 55.15
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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Related Compounds

(3,4-dimethoxyphenyl)-[6-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297331
(3,4-dimethoxyphenyl)-(6-fluoro-1,1-dioxo-4-phenyl-1λ6,4-benzothiazin-2-yl)methanone
CID 46297324
4-[2-(3,4-dimethoxybenzoyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 46297339
(4-chlorophenyl)-[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297226
(3,4-dimethoxyphenyl)-[6-fluoro-4-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297335
(4-chlorophenyl)-[4-(4-ethylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297211
(3,4-dimethoxyphenyl)-[4-(3-ethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297294
[4-(4-butylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-ethoxyphenyl)methanone
CID 46297270
methyl 4-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 53094613
[4-(3-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(2,4-dimethylphenyl)methanone
CID 46297255
(2,4-dimethylphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297260
6-chloro-4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carbonitrile
CID 53125423

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(3,4-dimethoxyphenyl)methanone (CID 46297343) is [4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)C2=CN(c3ccc(Cl)cc3)c3cc(F)ccc3S2(=O)=O)cc1OC.
What is the InChIKey of [4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is HCJDIJSEZKYUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFNO5S/c1-30-19-9-3-14(11-20(19)31-2)23(27)22-13-26(17-7-4-15(24)5-8-17)18-12-16(25)6-10-21(18)32(22,28)29/h3-13H,1-2H3.
What are the key properties of [4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(3,4-dimethoxyphenyl)methanone?
[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 473.91 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 46297343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).