(Z)-2-[4-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enenitrile

C18H9Cl2FN2OS — CID 135847589

IUPAC(Z)-2-[4-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enenitrile
SMILESN#C/C(=C(/O)c1ccccc1Cl)c1nc(-c2c(F)cccc2Cl)cs1
InChIInChI=1S/C18H9Cl2FN2OS/c19-12-5-2-1-4-10(12)17(24)11(8-22)18-23-15(9-25-18)16-13(20)6-3-7-14(16)21/h1-7,9,24H/b17-11-
InChIKeyVKDUCSAVUPCTFB-BOPFTXTBSA-N
MW391.25 g/mol
LogP6.21
Rot. Bonds3

About (Z)-2-[4-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enenitrile

(Z)-2-[4-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enenitrile (PubChem CID 135847589) has the molecular formula C18H9Cl2FN2OS and a molecular weight of 391.25 g/mol. Its IUPAC name is (Z)-2-[4-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enenitrile
PubChem CID135847589
Molecular FormulaC18H9Cl2FN2OS
Molecular Weight391.25 g/mol
Exact Mass389.98
IUPAC Name(Z)-2-[4-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enenitrile
SMILESN#C/C(=C(/O)c1ccccc1Cl)c1nc(-c2c(F)cccc2Cl)cs1
InChIInChI=1S/C18H9Cl2FN2OS/c19-12-5-2-1-4-10(12)17(24)11(8-22)18-23-15(9-25-18)16-13(20)6-3-7-14(16)21/h1-7,9,24H/b17-11-
InChIKeyVKDUCSAVUPCTFB-BOPFTXTBSA-N
XLogP6.21
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.25
LogP ≤ 56.21
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

(E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 135682086
(Z)-2-[4-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-3-phenylprop-2-enenitrile
CID 142085203
4-chloro-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile
CID 141160692
(E)-2-[4-(2-bromo-6-fluorophenyl)-1,3-thiazol-2-yl]but-2-enenitrile;toluene
CID 142085247
[1-(2-chlorophenyl)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl] 2,2-dimethylpropanoate
CID 139782996
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
CID 135529139
(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-[5-(2,5-dichlorophenyl)furan-2-yl]-3-hydroxy-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 5262366
4-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]aniline
CID 62501412
5-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]furan-3-carboxylic acid
CID 63356026
(Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-(4-oxo-1,3-benzothiazin-2-yl)prop-2-enenitrile
CID 135607865

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enenitrile (CID 135847589) is (Z)-2-[4-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enenitrile is N#C/C(=C(/O)c1ccccc1Cl)c1nc(-c2c(F)cccc2Cl)cs1.
What is the InChIKey of (Z)-2-[4-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enenitrile?
The InChIKey is VKDUCSAVUPCTFB-BOPFTXTBSA-N. The full InChI is InChI=1S/C18H9Cl2FN2OS/c19-12-5-2-1-4-10(12)17(24)11(8-22)18-23-15(9-25-18)16-13(20)6-3-7-14(16)21/h1-7,9,24H/b17-11-.
What are the key properties of (Z)-2-[4-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enenitrile?
(Z)-2-[4-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enenitrile has a molecular weight of 391.25 g/mol, XLogP of 6.21, 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-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enenitrile is sourced from PubChem (CID 135847589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).