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

C23H17ClFNO3S — CID 46297211

IUPAC(4-chlorophenyl)-[4-(4-ethylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
SMILESCCc1ccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc32)cc1
InChIInChI=1S/C23H17ClFNO3S/c1-2-15-3-10-19(11-4-15)26-14-22(23(27)16-5-7-17(24)8-6-16)30(28,29)21-12-9-18(25)13-20(21)26/h3-14H,2H2,1H3
InChIKeyRVVGQYWXSIWWRL-UHFFFAOYSA-N
MW441.91 g/mol
LogP5.69
Rot. Bonds4

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

(4-chlorophenyl)-[4-(4-ethylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone (PubChem CID 46297211) has the molecular formula C23H17ClFNO3S and a molecular weight of 441.91 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-(4-ethylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-(4-ethylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
PubChem CID46297211
Molecular FormulaC23H17ClFNO3S
Molecular Weight441.91 g/mol
Exact Mass441.06
IUPAC Name(4-chlorophenyl)-[4-(4-ethylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
SMILESCCc1ccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc32)cc1
InChIInChI=1S/C23H17ClFNO3S/c1-2-15-3-10-19(11-4-15)26-14-22(23(27)16-5-7-17(24)8-6-16)30(28,29)21-12-9-18(25)13-20(21)26/h3-14H,2H2,1H3
InChIKeyRVVGQYWXSIWWRL-UHFFFAOYSA-N
XLogP5.69
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.91
LogP ≤ 55.69
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-ethylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-(4-ethylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone (CID 46297211) is (4-chlorophenyl)-[4-(4-ethylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-(4-ethylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-(4-ethylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone is CCc1ccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc32)cc1.
What is the InChIKey of (4-chlorophenyl)-[4-(4-ethylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
The InChIKey is RVVGQYWXSIWWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFNO3S/c1-2-15-3-10-19(11-4-15)26-14-22(23(27)16-5-7-17(24)8-6-16)30(28,29)21-12-9-18(25)13-20(21)26/h3-14H,2H2,1H3.
What are the key properties of (4-chlorophenyl)-[4-(4-ethylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
(4-chlorophenyl)-[4-(4-ethylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone has a molecular weight of 441.91 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-(4-ethylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone is sourced from PubChem (CID 46297211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).