(Z)-2-[4-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-3-phenylprop-2-enenitrile

C18H10Cl2N2OS — CID 142085203

IUPAC(Z)-2-[4-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-3-phenylprop-2-enenitrile
SMILESN#C/C(=C(/O)c1ccccc1)c1nc(-c2c(Cl)cccc2Cl)cs1
InChIInChI=1S/C18H10Cl2N2OS/c19-13-7-4-8-14(20)16(13)15-10-24-18(22-15)12(9-21)17(23)11-5-2-1-3-6-11/h1-8,10,23H/b17-12-
InChIKeyXYTGRHXBRJLOJB-ATVHPVEESA-N
MW373.26 g/mol
LogP6.07
Rot. Bonds3

About (Z)-2-[4-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-3-phenylprop-2-enenitrile

(Z)-2-[4-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-3-phenylprop-2-enenitrile (PubChem CID 142085203) has the molecular formula C18H10Cl2N2OS and a molecular weight of 373.26 g/mol. Its IUPAC name is (Z)-2-[4-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-3-phenylprop-2-enenitrile
PubChem CID142085203
Molecular FormulaC18H10Cl2N2OS
Molecular Weight373.26 g/mol
Exact Mass371.99
IUPAC Name(Z)-2-[4-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-3-phenylprop-2-enenitrile
SMILESN#C/C(=C(/O)c1ccccc1)c1nc(-c2c(Cl)cccc2Cl)cs1
InChIInChI=1S/C18H10Cl2N2OS/c19-13-7-4-8-14(20)16(13)15-10-24-18(22-15)12(9-21)17(23)11-5-2-1-3-6-11/h1-8,10,23H/b17-12-
InChIKeyXYTGRHXBRJLOJB-ATVHPVEESA-N
XLogP6.07
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.26
LogP ≤ 56.07
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
(E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 135682086
4-chloro-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile
CID 141160692
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-hydroxyprop-2-enenitrile
CID 4206918
(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
[1-(2-chlorophenyl)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl] 2,2-dimethylpropanoate
CID 139782996
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
(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 135905169
(Z)-3-(2-chlorophenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7065422
3-(2-chlorophenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2753853
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile
CID 3118456

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-3-phenylprop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-3-phenylprop-2-enenitrile (CID 142085203) is (Z)-2-[4-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-3-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-3-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-3-phenylprop-2-enenitrile is N#C/C(=C(/O)c1ccccc1)c1nc(-c2c(Cl)cccc2Cl)cs1.
What is the InChIKey of (Z)-2-[4-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-3-phenylprop-2-enenitrile?
The InChIKey is XYTGRHXBRJLOJB-ATVHPVEESA-N. The full InChI is InChI=1S/C18H10Cl2N2OS/c19-13-7-4-8-14(20)16(13)15-10-24-18(22-15)12(9-21)17(23)11-5-2-1-3-6-11/h1-8,10,23H/b17-12-.
What are the key properties of (Z)-2-[4-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-3-phenylprop-2-enenitrile?
(Z)-2-[4-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-3-phenylprop-2-enenitrile has a molecular weight of 373.26 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-3-phenylprop-2-enenitrile is sourced from PubChem (CID 142085203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).