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

C25H23NO5S — CID 46297294

IUPAC(3,4-dimethoxyphenyl)-[4-(3-ethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
SMILESCCc1cccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C25H23NO5S/c1-4-17-8-7-9-19(14-17)26-16-24(32(28,29)23-11-6-5-10-20(23)26)25(27)18-12-13-21(30-2)22(15-18)31-3/h5-16H,4H2,1-3H3
InChIKeyOFRMFBROYLNOJV-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.92
Rot. Bonds6

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

(3,4-dimethoxyphenyl)-[4-(3-ethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone (PubChem CID 46297294) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[4-(3-ethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[4-(3-ethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
PubChem CID46297294
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Name(3,4-dimethoxyphenyl)-[4-(3-ethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
SMILESCCc1cccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C25H23NO5S/c1-4-17-8-7-9-19(14-17)26-16-24(32(28,29)23-11-6-5-10-20(23)26)25(27)18-12-13-21(30-2)22(15-18)31-3/h5-16H,4H2,1-3H3
InChIKeyOFRMFBROYLNOJV-UHFFFAOYSA-N
XLogP4.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.92
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-1,1-dioxo-4-phenyl-1λ6,4-benzothiazin-2-yl)methanone
CID 46297324
methyl 4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 50927926
(3,4-dimethoxyphenyl)-[6-fluoro-4-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297335
(4-methylphenyl)-[4-(3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46296965
(4-chlorophenyl)-[4-(3-chlorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297067
[4-(4-chlorophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(3,4-dimethoxyphenyl)methanone
CID 46297343
[4-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone
CID 46297010
4-[2-(3,4-dimethoxybenzoyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 46297339
(4-methylphenyl)-[4-(4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46296966
methyl 3-[[2-(3-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
CID 16876031
4-[2-(4-ethoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 46297133
[4-(3-bromophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone
CID 46297207

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[4-(3-ethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[4-(3-ethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone (CID 46297294) is (3,4-dimethoxyphenyl)-[4-(3-ethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[4-(3-ethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[4-(3-ethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone is CCc1cccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)c1.
What is the InChIKey of (3,4-dimethoxyphenyl)-[4-(3-ethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
The InChIKey is OFRMFBROYLNOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-4-17-8-7-9-19(14-17)26-16-24(32(28,29)23-11-6-5-10-20(23)26)25(27)18-12-13-21(30-2)22(15-18)31-3/h5-16H,4H2,1-3H3.
What are the key properties of (3,4-dimethoxyphenyl)-[4-(3-ethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone?
(3,4-dimethoxyphenyl)-[4-(3-ethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone has a molecular weight of 449.53 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[4-(3-ethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone is sourced from PubChem (CID 46297294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).