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

C24H19F2NO4S — CID 46297288

IUPAC(4-ethoxyphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
SMILESCCOc1ccc(C(=O)C2=CN(c3ccc(C)c(F)c3)c3cc(F)ccc3S2(=O)=O)cc1
InChIInChI=1S/C24H19F2NO4S/c1-3-31-19-9-5-16(6-10-19)24(28)23-14-27(18-8-4-15(2)20(26)13-18)21-12-17(25)7-11-22(21)32(23,29)30/h4-14H,3H2,1-2H3
InChIKeyWVFNQAHRQVXTHC-UHFFFAOYSA-N
MW455.48 g/mol
LogP5.32
Rot. Bonds5

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

(4-ethoxyphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone (PubChem CID 46297288) has the molecular formula C24H19F2NO4S and a molecular weight of 455.48 g/mol. Its IUPAC name is (4-ethoxyphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone.

Molecular Properties

Compound Name(4-ethoxyphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
PubChem CID46297288
Molecular FormulaC24H19F2NO4S
Molecular Weight455.48 g/mol
Exact Mass455.10
IUPAC Name(4-ethoxyphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
SMILESCCOc1ccc(C(=O)C2=CN(c3ccc(C)c(F)c3)c3cc(F)ccc3S2(=O)=O)cc1
InChIInChI=1S/C24H19F2NO4S/c1-3-31-19-9-5-16(6-10-19)24(28)23-14-27(18-8-4-15(2)20(26)13-18)21-12-17(25)7-11-22(21)32(23,29)30/h4-14H,3H2,1-2H3
InChIKeyWVFNQAHRQVXTHC-UHFFFAOYSA-N
XLogP5.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethoxyphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
The IUPAC name of (4-ethoxyphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone (CID 46297288) is (4-ethoxyphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone.
What is the SMILES notation for (4-ethoxyphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
The canonical SMILES for (4-ethoxyphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone is CCOc1ccc(C(=O)C2=CN(c3ccc(C)c(F)c3)c3cc(F)ccc3S2(=O)=O)cc1.
What is the InChIKey of (4-ethoxyphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
The InChIKey is WVFNQAHRQVXTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2NO4S/c1-3-31-19-9-5-16(6-10-19)24(28)23-14-27(18-8-4-15(2)20(26)13-18)21-12-17(25)7-11-22(21)32(23,29)30/h4-14H,3H2,1-2H3.
What are the key properties of (4-ethoxyphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
(4-ethoxyphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone has a molecular weight of 455.48 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone is sourced from PubChem (CID 46297288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).