4-chloro-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile

C13H7ClF2N2OS — CID 141160692

IUPAC4-chloro-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile
SMILESN#CC(=C(O)CCl)c1nc(-c2c(F)cccc2F)cs1
InChIInChI=1S/C13H7ClF2N2OS/c14-4-11(19)7(5-17)13-18-10(6-20-13)12-8(15)2-1-3-9(12)16/h1-3,6,19H,4H2
InChIKeyCJESKSSQNMMOCS-UHFFFAOYSA-N
MW312.73 g/mol
LogP4.12
Rot. Bonds3

About 4-chloro-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile

4-chloro-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile (PubChem CID 141160692) has the molecular formula C13H7ClF2N2OS and a molecular weight of 312.73 g/mol. Its IUPAC name is 4-chloro-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile.

Molecular Properties

Compound Name4-chloro-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile
PubChem CID141160692
Molecular FormulaC13H7ClF2N2OS
Molecular Weight312.73 g/mol
Exact Mass311.99
IUPAC Name4-chloro-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile
SMILESN#CC(=C(O)CCl)c1nc(-c2c(F)cccc2F)cs1
InChIInChI=1S/C13H7ClF2N2OS/c14-4-11(19)7(5-17)13-18-10(6-20-13)12-8(15)2-1-3-9(12)16/h1-3,6,19H,4H2
InChIKeyCJESKSSQNMMOCS-UHFFFAOYSA-N
XLogP4.12
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 54.12
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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Related Compounds

(Z)-2-[4-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enenitrile
CID 135847589
(Z)-2-[4-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-3-phenylprop-2-enenitrile
CID 142085203
(Z)-4-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile
CID 135666939
(E)-2-[4-(2-bromo-6-fluorophenyl)-1,3-thiazol-2-yl]but-2-enenitrile;toluene
CID 142085247
(E)-4-chloro-2-(5-chloro-1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile
CID 170997464
(Z)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile
CID 135474172
4-(2,6-difluorophenyl)-2-ethenyl-1,3-thiazole
CID 174919803
(E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 135682086
butyl-[(Z)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-methylazanium
CID 135666936
(Z)-4-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile
CID 135725998
(Z)-4-chloro-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-phenylbut-2-enenitrile
CID 135691138
2-[4-(2-fluoro-6-methoxyphenyl)-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 103097298

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile?
The IUPAC name of 4-chloro-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile (CID 141160692) is 4-chloro-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile.
What is the SMILES notation for 4-chloro-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile?
The canonical SMILES for 4-chloro-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile is N#CC(=C(O)CCl)c1nc(-c2c(F)cccc2F)cs1.
What is the InChIKey of 4-chloro-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile?
The InChIKey is CJESKSSQNMMOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF2N2OS/c14-4-11(19)7(5-17)13-18-10(6-20-13)12-8(15)2-1-3-9(12)16/h1-3,6,19H,4H2.
What are the key properties of 4-chloro-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile?
4-chloro-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile has a molecular weight of 312.73 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 141160692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).