[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-hydroxynaphthalene-2-carboxylate

C22H14N2O4S — CID 135535970

IUPAC[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-hydroxynaphthalene-2-carboxylate
SMILESN#C/C(=C(/O)COC(=O)c1cc2ccccc2cc1O)c1nc2ccccc2s1
InChIInChI=1S/C22H14N2O4S/c23-11-16(21-24-17-7-3-4-8-20(17)29-21)19(26)12-28-22(27)15-9-13-5-1-2-6-14(13)10-18(15)25/h1-10,25-26H,12H2/b19-16-
InChIKeySZPNTFSICMFRMG-MNDPQUGUSA-N
MW402.43 g/mol
LogP4.80
Rot. Bonds4

About [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-hydroxynaphthalene-2-carboxylate

[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-hydroxynaphthalene-2-carboxylate (PubChem CID 135535970) has the molecular formula C22H14N2O4S and a molecular weight of 402.43 g/mol. Its IUPAC name is [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-hydroxynaphthalene-2-carboxylate
PubChem CID135535970
Molecular FormulaC22H14N2O4S
Molecular Weight402.43 g/mol
Exact Mass402.07
IUPAC Name[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-hydroxynaphthalene-2-carboxylate
SMILESN#C/C(=C(/O)COC(=O)c1cc2ccccc2cc1O)c1nc2ccccc2s1
InChIInChI=1S/C22H14N2O4S/c23-11-16(21-24-17-7-3-4-8-20(17)29-21)19(26)12-28-22(27)15-9-13-5-1-2-6-14(13)10-18(15)25/h1-10,25-26H,12H2/b19-16-
InChIKeySZPNTFSICMFRMG-MNDPQUGUSA-N
XLogP4.80
TPSA103.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate
CID 2339100
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate
CID 135535973
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-bromophenoxy)acetate
CID 135466058
[(E)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
CID 137285826
[(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] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 135676394
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 5-bromo-2-hydroxybenzoate
CID 2365241
2-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
CID 4702605
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2,5-dimethylthiophene-3-carboxylate
CID 135550487
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 3347920
3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile
CID 2331299
(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 135905169

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-hydroxynaphthalene-2-carboxylate (CID 135535970) is [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-hydroxynaphthalene-2-carboxylate is N#C/C(=C(/O)COC(=O)c1cc2ccccc2cc1O)c1nc2ccccc2s1.
What is the InChIKey of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-hydroxynaphthalene-2-carboxylate?
The InChIKey is SZPNTFSICMFRMG-MNDPQUGUSA-N. The full InChI is InChI=1S/C22H14N2O4S/c23-11-16(21-24-17-7-3-4-8-20(17)29-21)19(26)12-28-22(27)15-9-13-5-1-2-6-14(13)10-18(15)25/h1-10,25-26H,12H2/b19-16-.
What are the key properties of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-hydroxynaphthalene-2-carboxylate?
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-hydroxynaphthalene-2-carboxylate has a molecular weight of 402.43 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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] 3-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 135535970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).