2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile

C18H9Cl2FN2S — CID 2840632

IUPAC2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cccc(F)c1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C18H9Cl2FN2S/c19-15-5-4-12(8-16(15)20)17-10-24-18(23-17)13(9-22)6-11-2-1-3-14(21)7-11/h1-8,10H
InChIKeyDXFQDCKNDYXLPU-UHFFFAOYSA-N
MW375.26 g/mol
LogP6.32
Rot. Bonds3

About 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile

2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 2840632) has the molecular formula C18H9Cl2FN2S and a molecular weight of 375.26 g/mol. Its IUPAC name is 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile
PubChem CID2840632
Molecular FormulaC18H9Cl2FN2S
Molecular Weight375.26 g/mol
Exact Mass373.98
IUPAC Name2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cccc(F)c1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C18H9Cl2FN2S/c19-15-5-4-12(8-16(15)20)17-10-24-18(23-17)13(9-22)6-11-2-1-3-14(21)7-11/h1-8,10H
InChIKeyDXFQDCKNDYXLPU-UHFFFAOYSA-N
XLogP6.32
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.26
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-chlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121310
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 4255074
(E)-3-(3-bromophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6112944
(Z)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(furan-2-yl)prop-2-enenitrile
CID 7070992
(Z)-3-(2,3-dichlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121360
(E)-3-(2,3-dichlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6021171
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 3642538
3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2837945
(Z)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-chlorophenyl)prop-2-enenitrile
CID 7114906
3-(3-chlorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4143661
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile
CID 3832535
N-[4-[[(E)-2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 1352481

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile (CID 2840632) is 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile is N#CC(=Cc1cccc(F)c1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is DXFQDCKNDYXLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2FN2S/c19-15-5-4-12(8-16(15)20)17-10-24-18(23-17)13(9-22)6-11-2-1-3-14(21)7-11/h1-8,10H.
What are the key properties of 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile?
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 375.26 g/mol, XLogP of 6.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 2840632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).