[4-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone

C24H21NO4S — CID 46297010

IUPAC[4-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2=CN(c3cc(C)cc(C)c3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C24H21NO4S/c1-16-12-17(2)14-19(13-16)25-15-23(24(26)18-8-10-20(29-3)11-9-18)30(27,28)22-7-5-4-6-21(22)25/h4-15H,1-3H3
InChIKeyDPODUPULWBNSQZ-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.96
Rot. Bonds4

About [4-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone

[4-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 46297010) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is [4-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone
PubChem CID46297010
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC Name[4-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2=CN(c3cc(C)cc(C)c3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C24H21NO4S/c1-16-12-17(2)14-19(13-16)25-15-23(24(26)18-8-10-20(29-3)11-9-18)30(27,28)22-7-5-4-6-21(22)25/h4-15H,1-3H3
InChIKeyDPODUPULWBNSQZ-UHFFFAOYSA-N
XLogP4.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.96
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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Related Compounds

(4-methylphenyl)-[4-(4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46296966
(4-methylphenyl)-[4-(3-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46296965
[4-(3-bromophenyl)-6-fluoro-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone
CID 46297207
4-[2-(4-ethoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 46297133
4-[6-fluoro-2-(4-methoxybenzoyl)-1,1-dioxo-1λ6,4-benzothiazin-4-yl]benzonitrile
CID 46297203
methyl 4-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 50927926
(3,4-dimethoxyphenyl)-(6-fluoro-1,1-dioxo-4-phenyl-1λ6,4-benzothiazin-2-yl)methanone
CID 46297324
methyl 4-(4-bromophenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 53094583
methyl 6-bromo-4-(3,5-dimethoxyphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 53009398
(4-ethoxyphenyl)-[6-fluoro-4-(3-fluoro-4-methylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297288
methyl 4-(2,3-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazine-2-carboxylate
CID 53094563
(3,4-dimethoxyphenyl)-[6-fluoro-4-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]methanone
CID 46297335

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone (CID 46297010) is [4-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)C2=CN(c3cc(C)cc(C)c3)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of [4-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone?
The InChIKey is DPODUPULWBNSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4S/c1-16-12-17(2)14-19(13-16)25-15-23(24(26)18-8-10-20(29-3)11-9-18)30(27,28)22-7-5-4-6-21(22)25/h4-15H,1-3H3.
What are the key properties of [4-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone?
[4-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone has a molecular weight of 419.50 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 46297010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).