2-methoxy-N-[3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide

C21H20N2O6S — CID 91539399

IUPAC2-methoxy-N-[3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCOCC(=O)Nc1cccc(C=CC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)c1
InChIInChI=1S/C21H20N2O6S/c1-23-20(21(26)16-8-3-4-9-18(16)30(23,27)28)17(24)11-10-14-6-5-7-15(12-14)22-19(25)13-29-2/h3-12,20H,13H2,1-2H3,(H,22,25)
InChIKeyTZOSKEIPIBNCAP-UHFFFAOYSA-N
MW428.47 g/mol
LogP1.74
Rot. Bonds6

About 2-methoxy-N-[3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide

2-methoxy-N-[3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide (PubChem CID 91539399) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-methoxy-N-[3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide
PubChem CID91539399
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Name2-methoxy-N-[3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCOCC(=O)Nc1cccc(C=CC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)c1
InChIInChI=1S/C21H20N2O6S/c1-23-20(21(26)16-8-3-4-9-18(16)30(23,27)28)17(24)11-10-14-6-5-7-15(12-14)22-19(25)13-29-2/h3-12,20H,13H2,1-2H3,(H,22,25)
InChIKeyTZOSKEIPIBNCAP-UHFFFAOYSA-N
XLogP1.74
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(E)-3-(2,4-dioxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenyl]-2-methoxyacetamide
CID 11603276
N-[3-[(E)-3-(1,6-dimethyl-2,4-dioxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]-2-methoxyacetamide
CID 11638988
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
N-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-2-methoxyacetamide
CID 174721053
N-[3-[3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxoprop-1-enyl]phenyl]-2-methoxyacetamide
CID 67345550
(E)-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-(3-methylphenyl)prop-2-enamide
CID 35334560
(E)-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-phenylprop-2-enamide
CID 35332007
N-(3-tert-butylphenyl)-2-methoxyacetamide
CID 59139856
3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzamide
CID 90821398
2-methoxy-N-[3-[(E)-3-oxo-3-(2-oxo-4-piperidin-1-ylchromen-3-yl)prop-1-enyl]phenyl]acetamide
CID 23131884
4-[[(3S)-2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl]amino]benzoic acid
CID 7767604
N-(3-aminophenyl)-2-methoxyacetamide
CID 11137720

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide?
The IUPAC name of 2-methoxy-N-[3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide (CID 91539399) is 2-methoxy-N-[3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide.
What is the SMILES notation for 2-methoxy-N-[3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide?
The canonical SMILES for 2-methoxy-N-[3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide is COCC(=O)Nc1cccc(C=CC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)c1.
What is the InChIKey of 2-methoxy-N-[3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide?
The InChIKey is TZOSKEIPIBNCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-23-20(21(26)16-8-3-4-9-18(16)30(23,27)28)17(24)11-10-14-6-5-7-15(12-14)22-19(25)13-29-2/h3-12,20H,13H2,1-2H3,(H,22,25).
What are the key properties of 2-methoxy-N-[3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide?
2-methoxy-N-[3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide has a molecular weight of 428.47 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 91539399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).