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

C21H12Cl2FNO3S — CID 46297226

IUPAC(4-chlorophenyl)-[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
SMILESO=C(C1=CN(c2ccc(Cl)cc2)c2cc(F)ccc2S1(=O)=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H12Cl2FNO3S/c22-14-3-1-13(2-4-14)21(26)20-12-25(17-8-5-15(23)6-9-17)18-11-16(24)7-10-19(18)29(20,27)28/h1-12H
InChIKeyDEQVUTZBCFGVJT-UHFFFAOYSA-N
MW448.30 g/mol
LogP5.78
Rot. Bonds3

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

(4-chlorophenyl)-[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone (PubChem CID 46297226) has the molecular formula C21H12Cl2FNO3S and a molecular weight of 448.30 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
PubChem CID46297226
Molecular FormulaC21H12Cl2FNO3S
Molecular Weight448.30 g/mol
Exact Mass446.99
IUPAC Name(4-chlorophenyl)-[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
SMILESO=C(C1=CN(c2ccc(Cl)cc2)c2cc(F)ccc2S1(=O)=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H12Cl2FNO3S/c22-14-3-1-13(2-4-14)21(26)20-12-25(17-8-5-15(23)6-9-17)18-11-16(24)7-10-19(18)29(20,27)28/h1-12H
InChIKeyDEQVUTZBCFGVJT-UHFFFAOYSA-N
XLogP5.78
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.30
LogP ≤ 55.78
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-chlorophenyl)-[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone (CID 46297226) is (4-chlorophenyl)-[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone is O=C(C1=CN(c2ccc(Cl)cc2)c2cc(F)ccc2S1(=O)=O)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
The InChIKey is DEQVUTZBCFGVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2FNO3S/c22-14-3-1-13(2-4-14)21(26)20-12-25(17-8-5-15(23)6-9-17)18-11-16(24)7-10-19(18)29(20,27)28/h1-12H.
What are the key properties of (4-chlorophenyl)-[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
(4-chlorophenyl)-[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone has a molecular weight of 448.30 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone is sourced from PubChem (CID 46297226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).