[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate

C21H20N4O5S — CID 136772374

IUPAC[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
SMILESC[C@@H](OC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C21H20N4O5S/c1-14(21(27)24-16-7-4-6-15(12-16)13-22)30-19(26)10-5-11-23-20-17-8-2-3-9-18(17)31(28,29)25-20/h2-4,6-9,12,14H,5,10-11H2,1H3,(H,23,25)(H,24,27)/t14-/m1/s1
InChIKeyFCRVNTSBYDKCKB-CQSZACIVSA-N
MW440.48 g/mol
LogP1.95
Rot. Bonds7

About [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate (PubChem CID 136772374) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate.

Molecular Properties

Compound Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
PubChem CID136772374
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
SMILESC[C@@H](OC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C21H20N4O5S/c1-14(21(27)24-16-7-4-6-15(12-16)13-22)30-19(26)10-5-11-23-20-17-8-2-3-9-18(17)31(28,29)25-20/h2-4,6-9,12,14H,5,10-11H2,1H3,(H,23,25)(H,24,27)/t14-/m1/s1
InChIKeyFCRVNTSBYDKCKB-CQSZACIVSA-N
XLogP1.95
TPSA137.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 136772361
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766481
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 136772410
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363151
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 136920159
[1-(benzylamino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135870954
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135877917
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135714229
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553005
(1-oxo-1-phenylpropan-2-yl) 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135886742
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 136701382
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766445

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate (CID 136772374) is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate.
What is the SMILES notation for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The canonical SMILES for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate is C[C@@H](OC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The InChIKey is FCRVNTSBYDKCKB-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-14(21(27)24-16-7-4-6-15(12-16)13-22)30-19(26)10-5-11-23-20-17-8-2-3-9-18(17)31(28,29)25-20/h2-4,6-9,12,14H,5,10-11H2,1H3,(H,23,25)(H,24,27)/t14-/m1/s1.
What are the key properties of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate has a molecular weight of 440.48 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate is sourced from PubChem (CID 136772374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).