(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile

C18H11ClN2OS — CID 135472522

IUPAC(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(O)cc1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C18H11ClN2OS/c19-15-5-3-13(4-6-15)17-11-23-18(21-17)14(10-20)9-12-1-7-16(22)8-2-12/h1-9,11,22H/b14-9+
InChIKeyOPWRALWTDISQGD-NTEUORMPSA-N
MW338.82 g/mol
LogP5.23
Rot. Bonds3

About (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile

(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile (PubChem CID 135472522) has the molecular formula C18H11ClN2OS and a molecular weight of 338.82 g/mol. Its IUPAC name is (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile
PubChem CID135472522
Molecular FormulaC18H11ClN2OS
Molecular Weight338.82 g/mol
Exact Mass338.03
IUPAC Name(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(O)cc1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C18H11ClN2OS/c19-15-5-3-13(4-6-15)17-11-23-18(21-17)14(10-20)9-12-1-7-16(22)8-2-12/h1-9,11,22H/b14-9+
InChIKeyOPWRALWTDISQGD-NTEUORMPSA-N
XLogP5.23
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 ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile (CID 135472522) is (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(O)cc1)c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile?
The InChIKey is OPWRALWTDISQGD-NTEUORMPSA-N. The full InChI is InChI=1S/C18H11ClN2OS/c19-15-5-3-13(4-6-15)17-11-23-18(21-17)14(10-20)9-12-1-7-16(22)8-2-12/h1-9,11,22H/b14-9+.
What are the key properties of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile?
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile has a molecular weight of 338.82 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 135472522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).