[4-(phenylcarbamoyl)phenyl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C24H21N3O5S — CID 135894794

IUPAC[4-(phenylcarbamoyl)phenyl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCc1ccc(C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C24H21N3O5S/c1-16(25-22-20-9-5-6-10-21(20)33(30,31)27-22)24(29)32-15-17-11-13-18(14-12-17)23(28)26-19-7-3-2-4-8-19/h2-14,16H,15H2,1H3,(H,25,27)(H,26,28)/t16-/m0/s1
InChIKeyQFFDWWMRFILBAX-INIZCTEOSA-N
MW463.52 g/mol
LogP3.11
Rot. Bonds6

About [4-(phenylcarbamoyl)phenyl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

[4-(phenylcarbamoyl)phenyl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135894794) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is [4-(phenylcarbamoyl)phenyl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name[4-(phenylcarbamoyl)phenyl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID135894794
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Name[4-(phenylcarbamoyl)phenyl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCc1ccc(C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C24H21N3O5S/c1-16(25-22-20-9-5-6-10-21(20)33(30,31)27-22)24(29)32-15-17-11-13-18(14-12-17)23(28)26-19-7-3-2-4-8-19/h2-14,16H,15H2,1H3,(H,25,27)(H,26,28)/t16-/m0/s1
InChIKeyQFFDWWMRFILBAX-INIZCTEOSA-N
XLogP3.11
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596377
(3,4-dichlorophenyl)methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135582697
[2-(4-butylphenyl)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135828264
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-propylphenyl)propanamide
CID 135722980
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135935668
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 136748825
[2-(naphthalen-2-ylamino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135732254
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756843
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135597873
[2-oxo-2-(N-propan-2-ylanilino)ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135608958
[1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135582665
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135702678

Frequently Asked Questions

What is the IUPAC name of [4-(phenylcarbamoyl)phenyl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of [4-(phenylcarbamoyl)phenyl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135894794) is [4-(phenylcarbamoyl)phenyl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.
What is the SMILES notation for [4-(phenylcarbamoyl)phenyl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for [4-(phenylcarbamoyl)phenyl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is C[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCc1ccc(C(=O)Nc2ccccc2)cc1.
What is the InChIKey of [4-(phenylcarbamoyl)phenyl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is QFFDWWMRFILBAX-INIZCTEOSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-16(25-22-20-9-5-6-10-21(20)33(30,31)27-22)24(29)32-15-17-11-13-18(14-12-17)23(28)26-19-7-3-2-4-8-19/h2-14,16H,15H2,1H3,(H,25,27)(H,26,28)/t16-/m0/s1.
What are the key properties of [4-(phenylcarbamoyl)phenyl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
[4-(phenylcarbamoyl)phenyl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 463.52 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phenylcarbamoyl)phenyl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135894794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).