[3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate

C22H20N2O3S — CID 2339100

IUPAC[3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCC(O)=C(C#N)c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H20N2O3S/c1-22(2,3)15-10-8-14(9-11-15)21(26)27-13-18(25)16(12-23)20-24-17-6-4-5-7-19(17)28-20/h4-11,25H,13H2,1-3H3
InChIKeyREYGJKCQBIGJFX-UHFFFAOYSA-N
MW392.48 g/mol
LogP5.24
Rot. Bonds4

About [3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate

[3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate (PubChem CID 2339100) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate
PubChem CID2339100
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name[3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCC(O)=C(C#N)c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H20N2O3S/c1-22(2,3)15-10-8-14(9-11-15)21(26)27-13-18(25)16(12-23)20-24-17-6-4-5-7-19(17)28-20/h4-11,25H,13H2,1-3H3
InChIKeyREYGJKCQBIGJFX-UHFFFAOYSA-N
XLogP5.24
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-hydroxynaphthalene-2-carboxylate
CID 135535970
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-bromophenoxy)acetate
CID 135466058
(4-tert-butylphenyl) 1,3-benzothiazole-2-carboxylate
CID 126196930
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 135521272
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate
CID 135535973
[(E)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
CID 137285826
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenyl)sulfanylbut-2-enenitrile
CID 135469824
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate
CID 23908196
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate
CID 137265746
2-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
CID 4702605
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 135676394
ethyl 4-[5-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 3827630

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate (CID 2339100) is [3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCC(O)=C(C#N)c2nc3ccccc3s2)cc1.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate?
The InChIKey is REYGJKCQBIGJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-22(2,3)15-10-8-14(9-11-15)21(26)27-13-18(25)16(12-23)20-24-17-6-4-5-7-19(17)28-20/h4-11,25H,13H2,1-3H3.
What are the key properties of [3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate?
[3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate has a molecular weight of 392.48 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate is sourced from PubChem (CID 2339100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).