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

C19H13BrN2O4S — CID 135466058

IUPAC[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-bromophenoxy)acetate
SMILESN#C/C(=C(/O)COC(=O)COc1ccc(Br)cc1)c1nc2ccccc2s1
InChIInChI=1S/C19H13BrN2O4S/c20-12-5-7-13(8-6-12)25-11-18(24)26-10-16(23)14(9-21)19-22-15-3-1-2-4-17(15)27-19/h1-8,23H,10-11H2/b16-14-
InChIKeyFUFFXYHLSSJWEX-PEZBUJJGSA-N
MW445.29 g/mol
LogP4.47
Rot. Bonds6

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

[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-bromophenoxy)acetate (PubChem CID 135466058) has the molecular formula C19H13BrN2O4S and a molecular weight of 445.29 g/mol. Its IUPAC name is [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-bromophenoxy)acetate
PubChem CID135466058
Molecular FormulaC19H13BrN2O4S
Molecular Weight445.29 g/mol
Exact Mass443.98
IUPAC Name[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-bromophenoxy)acetate
SMILESN#C/C(=C(/O)COC(=O)COc1ccc(Br)cc1)c1nc2ccccc2s1
InChIInChI=1S/C19H13BrN2O4S/c20-12-5-7-13(8-6-12)25-11-18(24)26-10-16(23)14(9-21)19-22-15-3-1-2-4-17(15)27-19/h1-8,23H,10-11H2/b16-14-
InChIKeyFUFFXYHLSSJWEX-PEZBUJJGSA-N
XLogP4.47
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.29
LogP ≤ 54.47
H-Bond Donors ≤ 51
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-(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] 3-hydroxynaphthalene-2-carboxylate
CID 135535970
[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-methylphenyl)sulfonylamino]acetate
CID 135521272
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate
CID 135474062
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide
CID 17385722
[(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] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 135676394
ethyl 2-[(E)-[1,3-benzothiazol-2-yl(cyano)methylidene]amino]oxyacetate
CID 166628427
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenyl)sulfanylbut-2-enenitrile
CID 135469824
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate
CID 137265746
2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-pyridin-2-ylprop-2-enenitrile
CID 5124444

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-bromophenoxy)acetate?
The IUPAC name of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-bromophenoxy)acetate (CID 135466058) is [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-bromophenoxy)acetate.
What is the SMILES notation for [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-bromophenoxy)acetate?
The canonical SMILES for [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-bromophenoxy)acetate is N#C/C(=C(/O)COC(=O)COc1ccc(Br)cc1)c1nc2ccccc2s1.
What is the InChIKey of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-bromophenoxy)acetate?
The InChIKey is FUFFXYHLSSJWEX-PEZBUJJGSA-N. The full InChI is InChI=1S/C19H13BrN2O4S/c20-12-5-7-13(8-6-12)25-11-18(24)26-10-16(23)14(9-21)19-22-15-3-1-2-4-17(15)27-19/h1-8,23H,10-11H2/b16-14-.
What are the key properties of [(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-bromophenoxy)acetate?
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-bromophenoxy)acetate has a molecular weight of 445.29 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 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-(4-bromophenoxy)acetate is sourced from PubChem (CID 135466058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).