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

C22H20N2O3S — CID 135521599

IUPAC[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OC/C(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/b18-16-
InChIKeyREYGJKCQBIGJFX-VLGSPTGOSA-N
MW392.48 g/mol
LogP5.24
Rot. Bonds4

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

[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate (PubChem CID 135521599) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate
PubChem CID135521599
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OC/C(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/b18-16-
InChIKeyREYGJKCQBIGJFX-VLGSPTGOSA-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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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate?
The IUPAC name of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate (CID 135521599) is [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate.
What is the SMILES notation for [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate?
The canonical SMILES for [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3s2)cc1.
What is the InChIKey of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate?
The InChIKey is REYGJKCQBIGJFX-VLGSPTGOSA-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/b18-16-.
What are the key properties of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate?
[(Z)-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 [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate is sourced from PubChem (CID 135521599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).