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

C18H12N2O4S — CID 135433252

IUPAC[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxybenzoate
SMILESN#C/C(=C(/O)COC(=O)c1ccccc1O)c1nc2ccccc2s1
InChIInChI=1S/C18H12N2O4S/c19-9-12(17-20-13-6-2-4-8-16(13)25-17)15(22)10-24-18(23)11-5-1-3-7-14(11)21/h1-8,21-22H,10H2/b15-12-
InChIKeyAXPAGYSFHCEPOO-QINSGFPZSA-N
MW352.37 g/mol
LogP3.65
Rot. Bonds4

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

[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxybenzoate (PubChem CID 135433252) has the molecular formula C18H12N2O4S and a molecular weight of 352.37 g/mol. Its IUPAC name is [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxybenzoate
PubChem CID135433252
Molecular FormulaC18H12N2O4S
Molecular Weight352.37 g/mol
Exact Mass352.05
IUPAC Name[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxybenzoate
SMILESN#C/C(=C(/O)COC(=O)c1ccccc1O)c1nc2ccccc2s1
InChIInChI=1S/C18H12N2O4S/c19-9-12(17-20-13-6-2-4-8-16(13)25-17)15(22)10-24-18(23)11-5-1-3-7-14(11)21/h1-8,21-22H,10H2/b15-12-
InChIKeyAXPAGYSFHCEPOO-QINSGFPZSA-N
XLogP3.65
TPSA103.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.65
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

(2-Methyl-1,3-benzothiazol-5-yl)methyl 2-methoxybenzoate
CID 2354514
1,3-Benzothiazol-2-ylmethyl 2-hydroxybenzoate
CID 2390727
2-(benzothiazol-2-ylmethoxy)benzoic Acid
CID 8196429
(E)-methyl 4-(2-(benzo[d]thiazol-2-yl)-2-cyanovinyl)benzoate
CID 5734118
(Z)-methyl 4-(2-(benzo[d]thiazol-2(3H)-ylidene)-2-cyanoacetyl)benzoate
CID 135500630
(Z)-3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile
CID 135615831
[4-(2-Benzothiazol-2-yl-acetyl)-2-ethyl-5-hydroxy-phenoxy]-acetic acid
CID 3274823
2-[2-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetic acid
CID 8273162
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-cyanobenzoate
CID 135466036
2-[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]sulfanylbenzoic acid
CID 135501968
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-tert-butylbenzoate
CID 135521599
4-[5-((1E)-2-benzothiazol-2-yl-2-cyanovinyl)-2-furyl]benzoic acid
CID 5767533

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxybenzoate?
The IUPAC name of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxybenzoate (CID 135433252) is [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxybenzoate.
What is the SMILES notation for [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxybenzoate?
The canonical SMILES for [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxybenzoate is N#C/C(=C(/O)COC(=O)c1ccccc1O)c1nc2ccccc2s1.
What is the InChIKey of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxybenzoate?
The InChIKey is AXPAGYSFHCEPOO-QINSGFPZSA-N. The full InChI is InChI=1S/C18H12N2O4S/c19-9-12(17-20-13-6-2-4-8-16(13)25-17)15(22)10-24-18(23)11-5-1-3-7-14(11)21/h1-8,21-22H,10H2/b15-12-.
What are the key properties of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxybenzoate?
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-hydroxybenzoate has a molecular weight of 352.37 g/mol, XLogP of 3.65, 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] 2-hydroxybenzoate is sourced from PubChem (CID 135433252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).