(E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile

C16H10N2OS — CID 135541764

IUPAC(E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(O)cc1)c1nc2ccccc2s1
InChIInChI=1S/C16H10N2OS/c17-10-12(9-11-5-7-13(19)8-6-11)16-18-14-3-1-2-4-15(14)20-16/h1-9,19H/b12-9+
InChIKeyPPQCPESDMTYAOT-FMIVXFBMSA-N
MW278.34 g/mol
LogP4.07
Rot. Bonds2

About (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile

(E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile (PubChem CID 135541764) has the molecular formula C16H10N2OS and a molecular weight of 278.34 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile
PubChem CID135541764
Molecular FormulaC16H10N2OS
Molecular Weight278.34 g/mol
Exact Mass278.05
IUPAC Name(E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(O)cc1)c1nc2ccccc2s1
InChIInChI=1S/C16H10N2OS/c17-10-12(9-11-5-7-13(19)8-6-11)16-18-14-3-1-2-4-15(14)20-16/h1-9,19H/b12-9+
InChIKeyPPQCPESDMTYAOT-FMIVXFBMSA-N
XLogP4.07
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile (CID 135541764) is (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(O)cc1)c1nc2ccccc2s1.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile?
The InChIKey is PPQCPESDMTYAOT-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H10N2OS/c17-10-12(9-11-5-7-13(19)8-6-11)16-18-14-3-1-2-4-15(14)20-16/h1-9,19H/b12-9+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile has a molecular weight of 278.34 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzothiazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 135541764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).