(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

C18H11ClN2O2S — CID 135788040

IUPAC(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(O)c(O)c(Cl)c1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H11ClN2O2S/c19-14-7-11(8-16(22)17(14)23)6-13(9-20)18-21-15(10-24-18)12-4-2-1-3-5-12/h1-8,10,22-23H/b13-6+
InChIKeyUZMNUZOJDZNGEZ-AWNIVKPZSA-N
MW354.82 g/mol
LogP4.94
Rot. Bonds3

About (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 135788040) has the molecular formula C18H11ClN2O2S and a molecular weight of 354.82 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID135788040
Molecular FormulaC18H11ClN2O2S
Molecular Weight354.82 g/mol
Exact Mass354.02
IUPAC Name(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(O)c(O)c(Cl)c1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H11ClN2O2S/c19-14-7-11(8-16(22)17(14)23)6-13(9-20)18-21-15(10-24-18)12-4-2-1-3-5-12/h1-8,10,22-23H/b13-6+
InChIKeyUZMNUZOJDZNGEZ-AWNIVKPZSA-N
XLogP4.94
TPSA77.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2837945
(E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135651694
(Z)-3-(4-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20833627
(Z)-2-(4-phenyl-1,3-thiazol-2-yl)-3-pyridin-4-ylprop-2-enenitrile
CID 75409758
(E)-3-(3,4-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 52643567
3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3824630
(Z)-3-(2-chlorophenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7065422
3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 4288930
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 6062144
(Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135905885
(Z)-3-(3,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20851239
(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 46807531

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 135788040) is (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is N#C/C(=C\c1cc(O)c(O)c(Cl)c1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is UZMNUZOJDZNGEZ-AWNIVKPZSA-N. The full InChI is InChI=1S/C18H11ClN2O2S/c19-14-7-11(8-16(22)17(14)23)6-13(9-20)18-21-15(10-24-18)12-4-2-1-3-5-12/h1-8,10,22-23H/b13-6+.
What are the key properties of (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 354.82 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135788040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).