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

C23H17ClFNO3S — CID 46297255

IUPAC[4-(3-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)C2=CN(c3cccc(Cl)c3)c3cc(F)ccc3S2(=O)=O)c(C)c1
InChIInChI=1S/C23H17ClFNO3S/c1-14-6-8-19(15(2)10-14)23(27)22-13-26(18-5-3-4-16(24)11-18)20-12-17(25)7-9-21(20)30(22,28)29/h3-13H,1-2H3
InChIKeyXJBPCTMWOFJVFV-UHFFFAOYSA-N
MW441.91 g/mol
LogP5.75
Rot. Bonds3

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

[4-(3-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(2,4-dimethylphenyl)methanone (PubChem CID 46297255) has the molecular formula C23H17ClFNO3S and a molecular weight of 441.91 g/mol. Its IUPAC name is [4-(3-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(2,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(2,4-dimethylphenyl)methanone
PubChem CID46297255
Molecular FormulaC23H17ClFNO3S
Molecular Weight441.91 g/mol
Exact Mass441.06
IUPAC Name[4-(3-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(2,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)C2=CN(c3cccc(Cl)c3)c3cc(F)ccc3S2(=O)=O)c(C)c1
InChIInChI=1S/C23H17ClFNO3S/c1-14-6-8-19(15(2)10-14)23(27)22-13-26(18-5-3-4-16(24)11-18)20-12-17(25)7-9-21(20)30(22,28)29/h3-13H,1-2H3
InChIKeyXJBPCTMWOFJVFV-UHFFFAOYSA-N
XLogP5.75
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.91
LogP ≤ 55.75
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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Related Compounds

(2,4-dimethylphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297260
(4-chlorophenyl)-[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297226
(4-chlorophenyl)-[4-(3-chlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297067
(4-chlorophenyl)-[4-(4-ethylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297211
(4-methylphenyl)-[4-(3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46296965
(3,4-dimethoxyphenyl)-[6-fluoro-4-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297335
methyl 4-(4-bromo-3-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 50927961
(4-chloro-2-fluorophenyl)-(2,4-dimethylphenyl)methanone
CID 43160123
(3-chloro-2-fluorophenyl)-(2,4-dimethylphenyl)methanone
CID 64712749
methyl 4-(4-chloro-2-methoxy-5-methylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 53094613
(4-chloro-2-fluorophenyl)-(4-fluoro-2-methylphenyl)methanone
CID 55181742
4-[2-(3,4-dimethoxybenzoyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 46297339

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(2,4-dimethylphenyl)methanone?
The IUPAC name of [4-(3-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(2,4-dimethylphenyl)methanone (CID 46297255) is [4-(3-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(2,4-dimethylphenyl)methanone.
What is the SMILES notation for [4-(3-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(2,4-dimethylphenyl)methanone?
The canonical SMILES for [4-(3-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(2,4-dimethylphenyl)methanone is Cc1ccc(C(=O)C2=CN(c3cccc(Cl)c3)c3cc(F)ccc3S2(=O)=O)c(C)c1.
What is the InChIKey of [4-(3-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(2,4-dimethylphenyl)methanone?
The InChIKey is XJBPCTMWOFJVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFNO3S/c1-14-6-8-19(15(2)10-14)23(27)22-13-26(18-5-3-4-16(24)11-18)20-12-17(25)7-9-21(20)30(22,28)29/h3-13H,1-2H3.
What are the key properties of [4-(3-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(2,4-dimethylphenyl)methanone?
[4-(3-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(2,4-dimethylphenyl)methanone has a molecular weight of 441.91 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(2,4-dimethylphenyl)methanone is sourced from PubChem (CID 46297255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).