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

C18H10BrFN2S — CID 2840736

IUPAC2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cccc(F)c1)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C18H10BrFN2S/c19-15-6-4-13(5-7-15)17-11-23-18(22-17)14(10-21)8-12-2-1-3-16(20)9-12/h1-9,11H
InChIKeyHSGVGRGVZBXLTQ-UHFFFAOYSA-N
MW385.26 g/mol
LogP5.78
Rot. Bonds3

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

2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 2840736) has the molecular formula C18H10BrFN2S and a molecular weight of 385.26 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile
PubChem CID2840736
Molecular FormulaC18H10BrFN2S
Molecular Weight385.26 g/mol
Exact Mass383.97
IUPAC Name2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cccc(F)c1)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C18H10BrFN2S/c19-15-6-4-13(5-7-15)17-11-23-18(22-17)14(10-21)8-12-2-1-3-16(20)9-12/h1-9,11H
InChIKeyHSGVGRGVZBXLTQ-UHFFFAOYSA-N
XLogP5.78
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.26
LogP ≤ 55.78
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile (CID 2840736) is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile is N#CC(=Cc1cccc(F)c1)c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is HSGVGRGVZBXLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrFN2S/c19-15-6-4-13(5-7-15)17-11-23-18(22-17)14(10-21)8-12-2-1-3-16(20)9-12/h1-9,11H.
What are the key properties of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile?
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 385.26 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 2840736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).