(E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

C18H11ClN2OS — CID 135682086

IUPAC(E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C(\O)c1ccccc1Cl)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H11ClN2OS/c19-15-9-5-4-8-13(15)17(22)14(10-20)18-21-16(11-23-18)12-6-2-1-3-7-12/h1-9,11,22H/b17-14+
InChIKeyOPSVQVIVTQDYBU-SAPNQHFASA-N
MW338.82 g/mol
LogP5.41
Rot. Bonds3

About (E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 135682086) has the molecular formula C18H11ClN2OS and a molecular weight of 338.82 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID135682086
Molecular FormulaC18H11ClN2OS
Molecular Weight338.82 g/mol
Exact Mass338.03
IUPAC Name(E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C(\O)c1ccccc1Cl)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H11ClN2OS/c19-15-9-5-4-8-13(15)17(22)14(10-20)18-21-16(11-23-18)12-6-2-1-3-7-12/h1-9,11,22H/b17-14+
InChIKeyOPSVQVIVTQDYBU-SAPNQHFASA-N
XLogP5.41
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.82
LogP ≤ 55.41
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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Related Compounds

(Z)-2-[4-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enenitrile
CID 135847589
[1-(2-chlorophenyl)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl] 2,2-dimethylpropanoate
CID 139782996
(Z)-2-[4-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-3-phenylprop-2-enenitrile
CID 142085203
(Z)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 135847071
(Z)-4-chloro-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-phenylbut-2-enenitrile
CID 135691138
3-(4-chloro-2,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3687208
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-hydroxyprop-2-enenitrile
CID 4206918
(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
3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2837945
3-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 5262366
(Z)-3-(2-chlorophenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7065422
[1-cyano-1-(4-phenyl-1,3-thiazol-2-yl)but-1-en-2-yl] 2-methylprop-2-enoate
CID 70259707

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 135682086) is (E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is N#C/C(=C(\O)c1ccccc1Cl)c1nc(-c2ccccc2)cs1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is OPSVQVIVTQDYBU-SAPNQHFASA-N. The full InChI is InChI=1S/C18H11ClN2OS/c19-15-9-5-4-8-13(15)17(22)14(10-20)18-21-16(11-23-18)12-6-2-1-3-7-12/h1-9,11,22H/b17-14+.
What are the key properties of (E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 338.82 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135682086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).