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

C18H15N3O4S — CID 135597921

IUPAC(2-cyanophenyl)methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCc1ccccc1C#N
InChIInChI=1S/C18H15N3O4S/c1-12(18(22)25-11-14-7-3-2-6-13(14)10-19)20-17-15-8-4-5-9-16(15)26(23,24)21-17/h2-9,12H,11H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyBCSYRHJYVYEAKO-LBPRGKRZSA-N
MW369.40 g/mol
LogP1.73
Rot. Bonds4

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

(2-cyanophenyl)methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135597921) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is (2-cyanophenyl)methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID135597921
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name(2-cyanophenyl)methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCc1ccccc1C#N
InChIInChI=1S/C18H15N3O4S/c1-12(18(22)25-11-14-7-3-2-6-13(14)10-19)20-17-15-8-4-5-9-16(15)26(23,24)21-17/h2-9,12H,11H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyBCSYRHJYVYEAKO-LBPRGKRZSA-N
XLogP1.73
TPSA108.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 51.73
H-Bond Donors ≤ 51
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
[4-(phenylcarbamoyl)phenyl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135894794
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756801
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135702608
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135597873
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 136748825
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135737830
[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-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756790
[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135935674

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of (2-cyanophenyl)methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135597921) is (2-cyanophenyl)methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.
What is the SMILES notation for (2-cyanophenyl)methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for (2-cyanophenyl)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)OCc1ccccc1C#N.
What is the InChIKey of (2-cyanophenyl)methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is BCSYRHJYVYEAKO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H15N3O4S/c1-12(18(22)25-11-14-7-3-2-6-13(14)10-19)20-17-15-8-4-5-9-16(15)26(23,24)21-17/h2-9,12H,11H2,1H3,(H,20,21)/t12-/m0/s1.
What are the key properties of (2-cyanophenyl)methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
(2-cyanophenyl)methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 369.40 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135597921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).