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

C21H20N2O6S — CID 69076317

IUPAC3-[(E)-3-(4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(/C=C/C(=O)C2=C(O)c3ccccc3S(=O)(=O)N2)c1
InChIInChI=1S/C21H20N2O6S/c1-29-12-11-22-21(26)15-6-4-5-14(13-15)9-10-17(24)19-20(25)16-7-2-3-8-18(16)30(27,28)23-19/h2-10,13,23,25H,11-12H2,1H3,(H,22,26)/b10-9+
InChIKeyVXBISHJKTPMJRQ-MDZDMXLPSA-N
MW428.47 g/mol
LogP1.86
Rot. Bonds7

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

3-[(E)-3-(4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide (PubChem CID 69076317) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is 3-[(E)-3-(4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-[(E)-3-(4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide
PubChem CID69076317
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Name3-[(E)-3-(4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(/C=C/C(=O)C2=C(O)c3ccccc3S(=O)(=O)N2)c1
InChIInChI=1S/C21H20N2O6S/c1-29-12-11-22-21(26)15-6-4-5-14(13-15)9-10-17(24)19-20(25)16-7-2-3-8-18(16)30(27,28)23-19/h2-10,13,23,25H,11-12H2,1H3,(H,22,26)/b10-9+
InChIKeyVXBISHJKTPMJRQ-MDZDMXLPSA-N
XLogP1.86
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.86
H-Bond Donors ≤ 53
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'}

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Related Compounds

3-[3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide
CID 69078355
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
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
N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]-3-methoxybenzamide
CID 135858537
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide
CID 135569579
3-[(E)-2-phenylethenyl]-N-propylbenzamide
CID 67215100
3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-(2-methoxyethyl)benzamide
CID 17218973
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-N-(2-methoxyethyl)benzamide
CID 34762755
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
methyl 2-[[3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
CID 67348042

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-[(E)-3-(4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide (CID 69076317) is 3-[(E)-3-(4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-[(E)-3-(4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-[(E)-3-(4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1cccc(/C=C/C(=O)C2=C(O)c3ccccc3S(=O)(=O)N2)c1.
What is the InChIKey of 3-[(E)-3-(4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is VXBISHJKTPMJRQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-29-12-11-22-21(26)15-6-4-5-14(13-15)9-10-17(24)19-20(25)16-7-2-3-8-18(16)30(27,28)23-19/h2-10,13,23,25H,11-12H2,1H3,(H,22,26)/b10-9+.
What are the key properties of 3-[(E)-3-(4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide?
3-[(E)-3-(4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 428.47 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 69076317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).