(Z)-4-chloro-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile

C13H9ClN2OS — CID 135458240

IUPAC(Z)-4-chloro-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile
SMILESN#C/C(=C(/O)CCl)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C13H9ClN2OS/c14-6-12(17)10(7-15)13-16-11(8-18-13)9-4-2-1-3-5-9/h1-5,8,17H,6H2/b12-10-
InChIKeyKJKQCOAGXREUDJ-BENRWUELSA-N
MW276.75 g/mol
LogP3.84
Rot. Bonds3

About (Z)-4-chloro-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile

(Z)-4-chloro-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile (PubChem CID 135458240) has the molecular formula C13H9ClN2OS and a molecular weight of 276.75 g/mol. Its IUPAC name is (Z)-4-chloro-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-4-chloro-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile
PubChem CID135458240
Molecular FormulaC13H9ClN2OS
Molecular Weight276.75 g/mol
Exact Mass276.01
IUPAC Name(Z)-4-chloro-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile
SMILESN#C/C(=C(/O)CCl)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C13H9ClN2OS/c14-6-12(17)10(7-15)13-16-11(8-18-13)9-4-2-1-3-5-9/h1-5,8,17H,6H2/b12-10-
InChIKeyKJKQCOAGXREUDJ-BENRWUELSA-N
XLogP3.84
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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)-4-chloro-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile?
The IUPAC name of (Z)-4-chloro-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile (CID 135458240) is (Z)-4-chloro-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile.
What is the SMILES notation for (Z)-4-chloro-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile?
The canonical SMILES for (Z)-4-chloro-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile is N#C/C(=C(/O)CCl)c1nc(-c2ccccc2)cs1.
What is the InChIKey of (Z)-4-chloro-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile?
The InChIKey is KJKQCOAGXREUDJ-BENRWUELSA-N. The full InChI is InChI=1S/C13H9ClN2OS/c14-6-12(17)10(7-15)13-16-11(8-18-13)9-4-2-1-3-5-9/h1-5,8,17H,6H2/b12-10-.
What are the key properties of (Z)-4-chloro-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile?
(Z)-4-chloro-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile has a molecular weight of 276.75 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-chloro-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile is sourced from PubChem (CID 135458240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).