3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile

C18H10N2O2S — CID 2331299

IUPAC3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile
SMILESN#CC(=C(O)c1cc2ccccc2o1)c1nc2ccccc2s1
InChIInChI=1S/C18H10N2O2S/c19-10-12(18-20-13-6-2-4-8-16(13)23-18)17(21)15-9-11-5-1-3-7-14(11)22-15/h1-9,21H
InChIKeyUVCHOKLMOOMEBM-UHFFFAOYSA-N
MW318.36 g/mol
LogP4.99
Rot. Bonds2

About 3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile

3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile (PubChem CID 2331299) has the molecular formula C18H10N2O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile
PubChem CID2331299
Molecular FormulaC18H10N2O2S
Molecular Weight318.36 g/mol
Exact Mass318.05
IUPAC Name3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile
SMILESN#CC(=C(O)c1cc2ccccc2o1)c1nc2ccccc2s1
InChIInChI=1S/C18H10N2O2S/c19-10-12(18-20-13-6-2-4-8-16(13)23-18)17(21)15-9-11-5-1-3-7-14(11)22-15/h1-9,21H
InChIKeyUVCHOKLMOOMEBM-UHFFFAOYSA-N
XLogP4.99
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 54.99
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-(furan-2-yl)-3-hydroxyprop-2-enenitrile
CID 703436
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-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
CID 135529139
(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 135905169
(Z)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-hydroxypent-2-enenitrile
CID 135600385
2-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
CID 4702605
1-(1-benzofuran-2-yl)-1-(1,3-benzothiazol-2-yl)-N-(1-methylpiperidin-4-yl)methanimine
CID 86695319
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-hydroxynaphthalene-2-carboxylate
CID 135535970
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-(4-methylphenyl)sulfanylbut-2-enenitrile
CID 135469824
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile
CID 686137
N-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 7915812

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile?
The IUPAC name of 3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile (CID 2331299) is 3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile?
The canonical SMILES for 3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile is N#CC(=C(O)c1cc2ccccc2o1)c1nc2ccccc2s1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile?
The InChIKey is UVCHOKLMOOMEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2O2S/c19-10-12(18-20-13-6-2-4-8-16(13)23-18)17(21)15-9-11-5-1-3-7-14(11)22-15/h1-9,21H.
What are the key properties of 3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile?
3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile has a molecular weight of 318.36 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile is sourced from PubChem (CID 2331299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).