[1-(2-chlorophenyl)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl] 2,2-dimethylpropanoate

C23H19ClN2O2S — CID 139782996

IUPAC[1-(2-chlorophenyl)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(=C(C#N)c1nc(-c2ccccc2)cs1)c1ccccc1Cl
InChIInChI=1S/C23H19ClN2O2S/c1-23(2,3)22(27)28-20(16-11-7-8-12-18(16)24)17(13-25)21-26-19(14-29-21)15-9-5-4-6-10-15/h4-12,14H,1-3H3
InChIKeyOIMXFWUPCMFQOY-UHFFFAOYSA-N
MW422.94 g/mol
LogP6.44
Rot. Bonds4

About [1-(2-chlorophenyl)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl] 2,2-dimethylpropanoate

[1-(2-chlorophenyl)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl] 2,2-dimethylpropanoate (PubChem CID 139782996) has the molecular formula C23H19ClN2O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl] 2,2-dimethylpropanoate
PubChem CID139782996
Molecular FormulaC23H19ClN2O2S
Molecular Weight422.94 g/mol
Exact Mass422.09
IUPAC Name[1-(2-chlorophenyl)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(=C(C#N)c1nc(-c2ccccc2)cs1)c1ccccc1Cl
InChIInChI=1S/C23H19ClN2O2S/c1-23(2,3)22(27)28-20(16-11-7-8-12-18(16)24)17(13-25)21-26-19(14-29-21)15-9-5-4-6-10-15/h4-12,14H,1-3H3
InChIKeyOIMXFWUPCMFQOY-UHFFFAOYSA-N
XLogP6.44
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 56.44
H-Bond Donors ≤ 50
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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Related Compounds

(E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 135682086
[1-cyano-1-(4-phenyl-1,3-thiazol-2-yl)but-1-en-2-yl] 2-methylprop-2-enoate
CID 70259707
4-(4-phenylphenyl)-1,3-thiazole-2-carboxylic acid
CID 79567342
[1-(2-bromophenyl)-2-cyano-2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]ethenyl] prop-2-enoate
CID 70259752
(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
3-(4-chloro-2,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3687208
(Z)-4-chloro-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-phenylbut-2-enenitrile
CID 135691138
ethyl (3S)-1-[(Z)-3-cyano-2-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)prop-2-enyl]piperidine-3-carboxylate
CID 135577581
(Z)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 135847071
[3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)prop-1-enylidene]azanide;pyrrolidin-1-ium
CID 70551895
(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

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl] 2,2-dimethylpropanoate?
The IUPAC name of [1-(2-chlorophenyl)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl] 2,2-dimethylpropanoate (CID 139782996) is [1-(2-chlorophenyl)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-(2-chlorophenyl)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-(2-chlorophenyl)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC(=C(C#N)c1nc(-c2ccccc2)cs1)c1ccccc1Cl.
What is the InChIKey of [1-(2-chlorophenyl)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl] 2,2-dimethylpropanoate?
The InChIKey is OIMXFWUPCMFQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2S/c1-23(2,3)22(27)28-20(16-11-7-8-12-18(16)24)17(13-25)21-26-19(14-29-21)15-9-5-4-6-10-15/h4-12,14H,1-3H3.
What are the key properties of [1-(2-chlorophenyl)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl] 2,2-dimethylpropanoate?
[1-(2-chlorophenyl)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl] 2,2-dimethylpropanoate has a molecular weight of 422.94 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 139782996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).