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

C18H9Cl2FN2S — CID 6021171

IUPAC(E)-3-(2,3-dichlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(Cl)c1Cl)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C18H9Cl2FN2S/c19-15-3-1-2-12(17(15)20)8-13(9-22)18-23-16(10-24-18)11-4-6-14(21)7-5-11/h1-8,10H/b13-8+
InChIKeyIXSSRNXWRUABCH-MDWZMJQESA-N
MW375.26 g/mol
LogP6.32
Rot. Bonds3

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

(E)-3-(2,3-dichlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 6021171) has the molecular formula C18H9Cl2FN2S and a molecular weight of 375.26 g/mol. Its IUPAC name is (E)-3-(2,3-dichlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,3-dichlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID6021171
Molecular FormulaC18H9Cl2FN2S
Molecular Weight375.26 g/mol
Exact Mass373.98
IUPAC Name(E)-3-(2,3-dichlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(Cl)c1Cl)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C18H9Cl2FN2S/c19-15-3-1-2-12(17(15)20)8-13(9-22)18-23-16(10-24-18)11-4-6-14(21)7-5-11/h1-8,10H/b13-8+
InChIKeyIXSSRNXWRUABCH-MDWZMJQESA-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-(2,3-dichlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121360
3-(2,3-dichlorophenyl)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4647498
(Z)-3-(2-chlorophenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7065422
(Z)-3-(3-chlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121310
(E)-3-(3-bromophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6112944
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile
CID 2840632
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile
CID 3118456
3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3824630
2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazole
CID 6085608
(Z)-3-(2-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121264
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enenitrile
CID 5338042
3-(2,3-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4148338

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dichlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-(2,3-dichlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 6021171) is (E)-3-(2,3-dichlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,3-dichlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(2,3-dichlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#C/C(=C\c1cccc(Cl)c1Cl)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of (E)-3-(2,3-dichlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is IXSSRNXWRUABCH-MDWZMJQESA-N. The full InChI is InChI=1S/C18H9Cl2FN2S/c19-15-3-1-2-12(17(15)20)8-13(9-22)18-23-16(10-24-18)11-4-6-14(21)7-5-11/h1-8,10H/b13-8+.
What are the key properties of (E)-3-(2,3-dichlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(E)-3-(2,3-dichlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]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 (E)-3-(2,3-dichlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 6021171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).