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

C16H9FN2OS — CID 2865056

IUPAC(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enenitrile
SMILESN#C/C(=C(/O)c1cccc(F)c1)c1nc2ccccc2s1
InChIInChI=1S/C16H9FN2OS/c17-11-5-3-4-10(8-11)15(20)12(9-18)16-19-13-6-1-2-7-14(13)21-16/h1-8,20H/b15-12-
InChIKeyFZHYPTZVJHBULK-QINSGFPZSA-N
MW296.33 g/mol
LogP4.39
Rot. Bonds2

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

(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enenitrile (PubChem CID 2865056) has the molecular formula C16H9FN2OS and a molecular weight of 296.33 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enenitrile
PubChem CID2865056
Molecular FormulaC16H9FN2OS
Molecular Weight296.33 g/mol
Exact Mass296.04
IUPAC Name(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enenitrile
SMILESN#C/C(=C(/O)c1cccc(F)c1)c1nc2ccccc2s1
InChIInChI=1S/C16H9FN2OS/c17-11-5-3-4-10(8-11)15(20)12(9-18)16-19-13-6-1-2-7-14(13)21-16/h1-8,20H/b15-12-
InChIKeyFZHYPTZVJHBULK-QINSGFPZSA-N
XLogP4.39
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enenitrile (CID 2865056) is (Z)-2-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enenitrile is N#C/C(=C(/O)c1cccc(F)c1)c1nc2ccccc2s1.
What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enenitrile?
The InChIKey is FZHYPTZVJHBULK-QINSGFPZSA-N. The full InChI is InChI=1S/C16H9FN2OS/c17-11-5-3-4-10(8-11)15(20)12(9-18)16-19-13-6-1-2-7-14(13)21-16/h1-8,20H/b15-12-.
What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enenitrile?
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enenitrile has a molecular weight of 296.33 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-3-hydroxyprop-2-enenitrile is sourced from PubChem (CID 2865056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).