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

C24H20FNO5S2 — CID 46297335

IUPAC(3,4-dimethoxyphenyl)-[6-fluoro-4-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
SMILESCOc1ccc(C(=O)C2=CN(c3cccc(SC)c3)c3cc(F)ccc3S2(=O)=O)cc1OC
InChIInChI=1S/C24H20FNO5S2/c1-30-20-9-7-15(11-21(20)31-2)24(27)23-14-26(17-5-4-6-18(13-17)32-3)19-12-16(25)8-10-22(19)33(23,28)29/h4-14H,1-3H3
InChIKeyZQCUCIIWMSNYLV-UHFFFAOYSA-N
MW485.56 g/mol
LogP5.21
Rot. Bonds6

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

(3,4-dimethoxyphenyl)-[6-fluoro-4-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone (PubChem CID 46297335) has the molecular formula C24H20FNO5S2 and a molecular weight of 485.56 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[6-fluoro-4-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[6-fluoro-4-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
PubChem CID46297335
Molecular FormulaC24H20FNO5S2
Molecular Weight485.56 g/mol
Exact Mass485.08
IUPAC Name(3,4-dimethoxyphenyl)-[6-fluoro-4-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
SMILESCOc1ccc(C(=O)C2=CN(c3cccc(SC)c3)c3cc(F)ccc3S2(=O)=O)cc1OC
InChIInChI=1S/C24H20FNO5S2/c1-30-20-9-7-15(11-21(20)31-2)24(27)23-14-26(17-5-4-6-18(13-17)32-3)19-12-16(25)8-10-22(19)33(23,28)29/h4-14H,1-3H3
InChIKeyZQCUCIIWMSNYLV-UHFFFAOYSA-N
XLogP5.21
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-1,1-dioxo-4-phenyl-1λ6,4-benzothiazin-2-yl)methanone
CID 46297324
(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
4-[2-(3,4-dimethoxybenzoyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 46297339
[4-(3-bromophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone
CID 46297207
(3,4-dimethoxyphenyl)-[4-(3-ethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297294
(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
[6-fluoro-4-(3-methoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-piperidin-1-ylmethanone
CID 53125639
[4-(3-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(2,4-dimethylphenyl)methanone
CID 46297255
(4-ethoxyphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297288
(4-chlorophenyl)-[4-(4-ethylphenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297211

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[6-fluoro-4-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[6-fluoro-4-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone (CID 46297335) is (3,4-dimethoxyphenyl)-[6-fluoro-4-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[6-fluoro-4-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[6-fluoro-4-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone is COc1ccc(C(=O)C2=CN(c3cccc(SC)c3)c3cc(F)ccc3S2(=O)=O)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[6-fluoro-4-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
The InChIKey is ZQCUCIIWMSNYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO5S2/c1-30-20-9-7-15(11-21(20)31-2)24(27)23-14-26(17-5-4-6-18(13-17)32-3)19-12-16(25)8-10-22(19)33(23,28)29/h4-14H,1-3H3.
What are the key properties of (3,4-dimethoxyphenyl)-[6-fluoro-4-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
(3,4-dimethoxyphenyl)-[6-fluoro-4-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone has a molecular weight of 485.56 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[6-fluoro-4-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone is sourced from PubChem (CID 46297335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).