(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-(3-phenoxyphenyl)prop-2-enenitrile

C22H14N2O2S — CID 135905169

IUPAC(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-(3-phenoxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C(\O)c1cccc(Oc2ccccc2)c1)c1nc2ccccc2s1
InChIInChI=1S/C22H14N2O2S/c23-14-18(22-24-19-11-4-5-12-20(19)27-22)21(25)15-7-6-10-17(13-15)26-16-8-2-1-3-9-16/h1-13,25H/b21-18+
InChIKeyOILJDRGBEHELGF-DYTRJAOYSA-N
MW370.43 g/mol
LogP6.04
Rot. Bonds4

About (E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-(3-phenoxyphenyl)prop-2-enenitrile

(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-(3-phenoxyphenyl)prop-2-enenitrile (PubChem CID 135905169) has the molecular formula C22H14N2O2S and a molecular weight of 370.43 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-(3-phenoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-(3-phenoxyphenyl)prop-2-enenitrile
PubChem CID135905169
Molecular FormulaC22H14N2O2S
Molecular Weight370.43 g/mol
Exact Mass370.08
IUPAC Name(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-(3-phenoxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C(\O)c1cccc(Oc2ccccc2)c1)c1nc2ccccc2s1
InChIInChI=1S/C22H14N2O2S/c23-14-18(22-24-19-11-4-5-12-20(19)27-22)21(25)15-7-6-10-17(13-15)26-16-8-2-1-3-9-16/h1-13,25H/b21-18+
InChIKeyOILJDRGBEHELGF-DYTRJAOYSA-N
XLogP6.04
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.43
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-hydroxy-3-pyridin-2-ylprop-2-enenitrile
CID 5124444
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,5-dichlorothiophen-3-yl)-3-hydroxyprop-2-enenitrile
CID 135427147
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenoxy)phenyl]prop-2-enenitrile
CID 75409581
2-(1,3-benzothiazol-2-yl)-3-(furan-2-yl)-3-hydroxyprop-2-enenitrile
CID 703436
3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile
CID 2331299
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
CID 135529139
(Z)-3-(3-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 135607905
1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate
CID 7700463
(E)-2-(1,3-benzothiazol-2-yl)-N-[2-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-1-hydroxyethenyl]-4,5-dimethylphenyl]-3-(3,4-dimethylphenyl)-3-hydroxyprop-2-enenitrilium
CID 177341666
(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-diphenylprop-2-en-1-one
CID 135494332
(Z)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-hydroxypent-2-enenitrile
CID 135600385
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 92861139

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-(3-phenoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-(3-phenoxyphenyl)prop-2-enenitrile (CID 135905169) is (E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-(3-phenoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-(3-phenoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-(3-phenoxyphenyl)prop-2-enenitrile is N#C/C(=C(\O)c1cccc(Oc2ccccc2)c1)c1nc2ccccc2s1.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-(3-phenoxyphenyl)prop-2-enenitrile?
The InChIKey is OILJDRGBEHELGF-DYTRJAOYSA-N. The full InChI is InChI=1S/C22H14N2O2S/c23-14-18(22-24-19-11-4-5-12-20(19)27-22)21(25)15-7-6-10-17(13-15)26-16-8-2-1-3-9-16/h1-13,25H/b21-18+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-(3-phenoxyphenyl)prop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-(3-phenoxyphenyl)prop-2-enenitrile has a molecular weight of 370.43 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-(3-phenoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 135905169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).