[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C21H22N4O6S — CID 135550890

IUPAC[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C21H22N4O6S/c1-13(21(28)24-16-9-7-15(8-10-16)23-14(2)26)31-19(27)11-12-22-20-17-5-3-4-6-18(17)32(29,30)25-20/h3-10,13H,11-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)
InChIKeyFENQENLOWWXHOF-UHFFFAOYSA-N
MW458.50 g/mol
LogP1.64
Rot. Bonds7

About [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135550890) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID135550890
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C21H22N4O6S/c1-13(21(28)24-16-9-7-15(8-10-16)23-14(2)26)31-19(27)11-12-22-20-17-5-3-4-6-18(17)32(29,30)25-20/h3-10,13H,11-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)
InChIKeyFENQENLOWWXHOF-UHFFFAOYSA-N
XLogP1.64
TPSA143.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[1-(3,5-Dichloroanilino)-1-oxopropan-2-yl] 6-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]hexanoate
CID 135401295
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 135415410
[2-[4-[Ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135555678
[1-(2-Fluoroanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 135870941
[1-(Benzylamino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135870954
[1-Oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 135886809
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4668031
[2-(3,5-Dimethylanilino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135465224
[2-(4-Carbamoylanilino)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135675616
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135858557
[1-(2-Chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135870931
[1-[Cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135870939

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135550890) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is FENQENLOWWXHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-13(21(28)24-16-9-7-15(8-10-16)23-14(2)26)31-19(27)11-12-22-20-17-5-3-4-6-18(17)32(29,30)25-20/h3-10,13H,11-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28).
What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 458.50 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135550890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).