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

C21H13Cl2NO3S — CID 46297067

IUPAC(4-chlorophenyl)-[4-(3-chlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
SMILESO=C(C1=CN(c2cccc(Cl)c2)c2ccccc2S1(=O)=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H13Cl2NO3S/c22-15-10-8-14(9-11-15)21(25)20-13-24(17-5-3-4-16(23)12-17)18-6-1-2-7-19(18)28(20,26)27/h1-13H
InChIKeyCCHWZHHYSAGSNN-UHFFFAOYSA-N
MW430.31 g/mol
LogP5.64
Rot. Bonds3

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

(4-chlorophenyl)-[4-(3-chlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone (PubChem CID 46297067) has the molecular formula C21H13Cl2NO3S and a molecular weight of 430.31 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-(3-chlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-(3-chlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
PubChem CID46297067
Molecular FormulaC21H13Cl2NO3S
Molecular Weight430.31 g/mol
Exact Mass429.00
IUPAC Name(4-chlorophenyl)-[4-(3-chlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
SMILESO=C(C1=CN(c2cccc(Cl)c2)c2ccccc2S1(=O)=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H13Cl2NO3S/c22-15-10-8-14(9-11-15)21(25)20-13-24(17-5-3-4-16(23)12-17)18-6-1-2-7-19(18)28(20,26)27/h1-13H
InChIKeyCCHWZHHYSAGSNN-UHFFFAOYSA-N
XLogP5.64
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.31
LogP ≤ 55.64
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

(4-methylphenyl)-[4-(3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46296965
(4-methylphenyl)-[4-(4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46296966
(4-chlorophenyl)-[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297226
[4-(3-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(2,4-dimethylphenyl)methanone
CID 46297255
(4-chlorophenyl)-[4-(4-ethylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297211
4-[2-(4-ethoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 46297133
methyl 4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 50927926
(3,4-dimethoxyphenyl)-[6-fluoro-4-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297335
3-[6-chloro-2-(4-methylpiperidine-1-carbonyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 53125657
bis(4-chlorophenyl)methanone;1-chloro-3-(3-chlorophenyl)benzene
CID 70610303
2-(3-chlorophenyl)-4-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 18590233
(2,4-dimethylphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297260

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-(3-chlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-(3-chlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone (CID 46297067) is (4-chlorophenyl)-[4-(3-chlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-(3-chlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-(3-chlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone is O=C(C1=CN(c2cccc(Cl)c2)c2ccccc2S1(=O)=O)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-[4-(3-chlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
The InChIKey is CCHWZHHYSAGSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2NO3S/c22-15-10-8-14(9-11-15)21(25)20-13-24(17-5-3-4-16(23)12-17)18-6-1-2-7-19(18)28(20,26)27/h1-13H.
What are the key properties of (4-chlorophenyl)-[4-(3-chlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
(4-chlorophenyl)-[4-(3-chlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone has a molecular weight of 430.31 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-(3-chlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone is sourced from PubChem (CID 46297067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).