(3,4-dimethoxyphenyl)-(6-fluoro-1,1-dioxo-4-phenyl-1λ6,4-benzothiazin-2-yl)methanone

C23H18FNO5S — CID 46297324

IUPAC(3,4-dimethoxyphenyl)-(6-fluoro-1,1-dioxo-4-phenyl-1λ6,4-benzothiazin-2-yl)methanone
SMILESCOc1ccc(C(=O)C2=CN(c3ccccc3)c3cc(F)ccc3S2(=O)=O)cc1OC
InChIInChI=1S/C23H18FNO5S/c1-29-19-10-8-15(12-20(19)30-2)23(26)22-14-25(17-6-4-3-5-7-17)18-13-16(24)9-11-21(18)31(22,27)28/h3-14H,1-2H3
InChIKeyANTVMPQLZYCYOT-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.49
Rot. Bonds5

About (3,4-dimethoxyphenyl)-(6-fluoro-1,1-dioxo-4-phenyl-1λ6,4-benzothiazin-2-yl)methanone

(3,4-dimethoxyphenyl)-(6-fluoro-1,1-dioxo-4-phenyl-1λ6,4-benzothiazin-2-yl)methanone (PubChem CID 46297324) has the molecular formula C23H18FNO5S and a molecular weight of 439.46 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-(6-fluoro-1,1-dioxo-4-phenyl-1λ6,4-benzothiazin-2-yl)methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-(6-fluoro-1,1-dioxo-4-phenyl-1λ6,4-benzothiazin-2-yl)methanone
PubChem CID46297324
Molecular FormulaC23H18FNO5S
Molecular Weight439.46 g/mol
Exact Mass439.09
IUPAC Name(3,4-dimethoxyphenyl)-(6-fluoro-1,1-dioxo-4-phenyl-1λ6,4-benzothiazin-2-yl)methanone
SMILESCOc1ccc(C(=O)C2=CN(c3ccccc3)c3cc(F)ccc3S2(=O)=O)cc1OC
InChIInChI=1S/C23H18FNO5S/c1-29-19-10-8-15(12-20(19)30-2)23(26)22-14-25(17-6-4-3-5-7-17)18-13-16(24)9-11-21(18)31(22,27)28/h3-14H,1-2H3
InChIKeyANTVMPQLZYCYOT-UHFFFAOYSA-N
XLogP4.49
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Related Compounds

(3,4-dimethoxyphenyl)-[6-fluoro-4-(4-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297331
[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(3,4-dimethoxyphenyl)methanone
CID 46297343
(3,4-dimethoxyphenyl)-[6-fluoro-4-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297335
4-[2-(3,4-dimethoxybenzoyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 46297339
(3,4-dimethoxyphenyl)-[4-(3-ethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297294
[4-(3-bromophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone
CID 46297207
(4-chlorophenyl)-[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297226
4-[6-fluoro-2-(4-methoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 46297203
(4-chlorophenyl)-[4-(4-ethylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297211
[4-(4-butylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-ethoxyphenyl)methanone
CID 46297270
(4-ethoxyphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297288
methyl 4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 50927926

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-(6-fluoro-1,1-dioxo-4-phenyl-1λ6,4-benzothiazin-2-yl)methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-(6-fluoro-1,1-dioxo-4-phenyl-1λ6,4-benzothiazin-2-yl)methanone (CID 46297324) is (3,4-dimethoxyphenyl)-(6-fluoro-1,1-dioxo-4-phenyl-1λ6,4-benzothiazin-2-yl)methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-(6-fluoro-1,1-dioxo-4-phenyl-1λ6,4-benzothiazin-2-yl)methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-(6-fluoro-1,1-dioxo-4-phenyl-1λ6,4-benzothiazin-2-yl)methanone is COc1ccc(C(=O)C2=CN(c3ccccc3)c3cc(F)ccc3S2(=O)=O)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-(6-fluoro-1,1-dioxo-4-phenyl-1λ6,4-benzothiazin-2-yl)methanone?
The InChIKey is ANTVMPQLZYCYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO5S/c1-29-19-10-8-15(12-20(19)30-2)23(26)22-14-25(17-6-4-3-5-7-17)18-13-16(24)9-11-21(18)31(22,27)28/h3-14H,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)-(6-fluoro-1,1-dioxo-4-phenyl-1λ6,4-benzothiazin-2-yl)methanone?
(3,4-dimethoxyphenyl)-(6-fluoro-1,1-dioxo-4-phenyl-1λ6,4-benzothiazin-2-yl)methanone has a molecular weight of 439.46 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-(6-fluoro-1,1-dioxo-4-phenyl-1λ6,4-benzothiazin-2-yl)methanone is sourced from PubChem (CID 46297324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).