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

C27H26FNO4S — CID 46297270

IUPAC[4-(4-butylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-ethoxyphenyl)methanone
SMILESCCCCc1ccc(N2C=C(C(=O)c3ccc(OCC)cc3)S(=O)(=O)c3ccc(F)cc32)cc1
InChIInChI=1S/C27H26FNO4S/c1-3-5-6-19-7-12-22(13-8-19)29-18-26(27(30)20-9-14-23(15-10-20)33-4-2)34(31,32)25-16-11-21(28)17-24(25)29/h7-18H,3-6H2,1-2H3
InChIKeyWGOXWFFZYPCKST-UHFFFAOYSA-N
MW479.57 g/mol
LogP6.22
Rot. Bonds8

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

[4-(4-butylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-ethoxyphenyl)methanone (PubChem CID 46297270) has the molecular formula C27H26FNO4S and a molecular weight of 479.57 g/mol. Its IUPAC name is [4-(4-butylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4-butylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-ethoxyphenyl)methanone
PubChem CID46297270
Molecular FormulaC27H26FNO4S
Molecular Weight479.57 g/mol
Exact Mass479.16
IUPAC Name[4-(4-butylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-ethoxyphenyl)methanone
SMILESCCCCc1ccc(N2C=C(C(=O)c3ccc(OCC)cc3)S(=O)(=O)c3ccc(F)cc32)cc1
InChIInChI=1S/C27H26FNO4S/c1-3-5-6-19-7-12-22(13-8-19)29-18-26(27(30)20-9-14-23(15-10-20)33-4-2)34(31,32)25-16-11-21(28)17-24(25)29/h7-18H,3-6H2,1-2H3
InChIKeyWGOXWFFZYPCKST-UHFFFAOYSA-N
XLogP6.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 56.22
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-(4-butylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-ethoxyphenyl)methanone?
The IUPAC name of [4-(4-butylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-ethoxyphenyl)methanone (CID 46297270) is [4-(4-butylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-ethoxyphenyl)methanone.
What is the SMILES notation for [4-(4-butylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-ethoxyphenyl)methanone?
The canonical SMILES for [4-(4-butylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-ethoxyphenyl)methanone is CCCCc1ccc(N2C=C(C(=O)c3ccc(OCC)cc3)S(=O)(=O)c3ccc(F)cc32)cc1.
What is the InChIKey of [4-(4-butylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-ethoxyphenyl)methanone?
The InChIKey is WGOXWFFZYPCKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO4S/c1-3-5-6-19-7-12-22(13-8-19)29-18-26(27(30)20-9-14-23(15-10-20)33-4-2)34(31,32)25-16-11-21(28)17-24(25)29/h7-18H,3-6H2,1-2H3.
What are the key properties of [4-(4-butylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-ethoxyphenyl)methanone?
[4-(4-butylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-ethoxyphenyl)methanone has a molecular weight of 479.57 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-ethoxyphenyl)methanone is sourced from PubChem (CID 46297270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).