[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate

C22H13N3O5S — CID 135676394

IUPAC[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
SMILESN#C/C(=C(/O)COC(=O)/C(C#N)=C/c1ccc2c(c1)OCO2)c1nc2ccccc2s1
InChIInChI=1S/C22H13N3O5S/c23-9-14(7-13-5-6-18-19(8-13)30-12-29-18)22(27)28-11-17(26)15(10-24)21-25-16-3-1-2-4-20(16)31-21/h1-8,26H,11-12H2/b14-7+,17-15-
InChIKeyWDBXYQDFUORBET-GFEVEYBRSA-N
MW431.43 g/mol
LogP3.97
Rot. Bonds5

About [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate

[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate (PubChem CID 135676394) has the molecular formula C22H13N3O5S and a molecular weight of 431.43 g/mol. Its IUPAC name is [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
PubChem CID135676394
Molecular FormulaC22H13N3O5S
Molecular Weight431.43 g/mol
Exact Mass431.06
IUPAC Name[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
SMILESN#C/C(=C(/O)COC(=O)/C(C#N)=C/c1ccc2c(c1)OCO2)c1nc2ccccc2s1
InChIInChI=1S/C22H13N3O5S/c23-9-14(7-13-5-6-18-19(8-13)30-12-29-18)22(27)28-11-17(26)15(10-24)21-25-16-3-1-2-4-20(16)31-21/h1-8,26H,11-12H2/b14-7+,17-15-
InChIKeyWDBXYQDFUORBET-GFEVEYBRSA-N
XLogP3.97
TPSA125.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(N-ethylanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 2358254
[2-oxo-2-(3-phenylpropylamino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 2340291
[2-(2-benzoylanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 2369683
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 768567
[2-(4-bromoanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 2356807
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-hydroxynaphthalene-2-carboxylate
CID 135535970
ethyl (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 6515924
[3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate
CID 2339100
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 2387469
(E)-3-(1,3-benzodioxol-5-yl)-2-(phenothiazine-10-carbonyl)prop-2-enenitrile
CID 2352846
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-bromophenoxy)acetate
CID 135466058
2-(1,3-benzothiazol-2-yl)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 3125365

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate?
The IUPAC name of [(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) is [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate.
What is the SMILES notation for [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate?
The canonical SMILES for [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate is N#C/C(=C(/O)COC(=O)/C(C#N)=C/c1ccc2c(c1)OCO2)c1nc2ccccc2s1.
What is the InChIKey of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate?
The InChIKey is WDBXYQDFUORBET-GFEVEYBRSA-N. The full InChI is InChI=1S/C22H13N3O5S/c23-9-14(7-13-5-6-18-19(8-13)30-12-29-18)22(27)28-11-17(26)15(10-24)21-25-16-3-1-2-4-20(16)31-21/h1-8,26H,11-12H2/b14-7+,17-15-.
What are the key properties of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate?
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate has a molecular weight of 431.43 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 135676394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).