3-[3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide

C22H22N2O6S — CID 69078355

IUPAC3-[3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(C=CC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)c1
InChIInChI=1S/C22H22N2O6S/c1-24-20(21(26)17-8-3-4-9-19(17)31(24,28)29)18(25)11-10-15-6-5-7-16(14-15)22(27)23-12-13-30-2/h3-11,14,26H,12-13H2,1-2H3,(H,23,27)
InChIKeyFRBKTYOMFHKFRD-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.21
Rot. Bonds7

About 3-[3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide

3-[3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide (PubChem CID 69078355) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is 3-[3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-[3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide
PubChem CID69078355
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name3-[3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(C=CC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)c1
InChIInChI=1S/C22H22N2O6S/c1-24-20(21(26)17-8-3-4-9-19(17)31(24,28)29)18(25)11-10-15-6-5-7-16(14-15)22(27)23-12-13-30-2/h3-11,14,26H,12-13H2,1-2H3,(H,23,27)
InChIKeyFRBKTYOMFHKFRD-UHFFFAOYSA-N
XLogP2.21
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[3-[(E)-3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
CID 69080339
3-[(E)-3-(4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide
CID 69076317
N-(2-methoxyethyl)-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 99969655
3-N-(2-methoxyethyl)-1-N-(3-methoxypropyl)benzene-1,3-dicarboxamide
CID 109052487
(E)-3-[3-(2-carbamoyloxyethylcarbamoyl)phenyl]prop-2-enoic acid
CID 83203653
3-[(E)-2-phenylethenyl]-N-propylbenzamide
CID 67215100
N-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-5,5-dioxobenzo[c][2,1]benzothiazine-9-carboxamide
CID 50815454
N-(3-chlorophenyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 141335052
N-(1-methoxypropan-2-yl)-6,7-dimethyl-5,5-dioxobenzo[c][2,1]benzothiazine-9-carboxamide
CID 132656227
3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-(2-methoxyethyl)benzamide
CID 17218973
methyl 4-hydroxy-1,1-dioxo-2-(2-oxopropyl)-1λ6,2-benzothiazine-3-carboxylate
CID 139074977
N-(2-methoxyethyl)-6-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]pyridine-2-carboxamide
CID 90772934

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-[3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide (CID 69078355) is 3-[3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-[3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-[3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1cccc(C=CC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)c1.
What is the InChIKey of 3-[3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is FRBKTYOMFHKFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-24-20(21(26)17-8-3-4-9-19(17)31(24,28)29)18(25)11-10-15-6-5-7-16(14-15)22(27)23-12-13-30-2/h3-11,14,26H,12-13H2,1-2H3,(H,23,27).
What are the key properties of 3-[3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide?
3-[3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 442.49 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 69078355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).