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

C18H10N2O2S — CID 135615831

IUPAC(Z)-3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile
SMILESN#C/C(=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/b17-12-
InChIKeyUVCHOKLMOOMEBM-ATVHPVEESA-N
MW318.36 g/mol
LogP4.99
Rot. Bonds2

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

(Z)-3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile (PubChem CID 135615831) has the molecular formula C18H10N2O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is (Z)-3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile
PubChem CID135615831
Molecular FormulaC18H10N2O2S
Molecular Weight318.36 g/mol
Exact Mass318.05
IUPAC Name(Z)-3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile
SMILESN#C/C(=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/b17-12-
InChIKeyUVCHOKLMOOMEBM-ATVHPVEESA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile?
The IUPAC name of (Z)-3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile (CID 135615831) is (Z)-3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile?
The canonical SMILES for (Z)-3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile is N#C/C(=C(/O)c1cc2ccccc2o1)c1nc2ccccc2s1.
What is the InChIKey of (Z)-3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile?
The InChIKey is UVCHOKLMOOMEBM-ATVHPVEESA-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/b17-12-.
What are the key properties of (Z)-3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile?
(Z)-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 (Z)-3-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-enenitrile is sourced from PubChem (CID 135615831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).