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

C18H10BrFN2S — CID 6247421

IUPAC(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(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/b14-8+
InChIKeyHSGVGRGVZBXLTQ-RIYZIHGNSA-N
MW385.26 g/mol
LogP5.78
Rot. Bonds3

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

(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 6247421) has the molecular formula C18H10BrFN2S and a molecular weight of 385.26 g/mol. Its IUPAC name is (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile
PubChem CID6247421
Molecular FormulaC18H10BrFN2S
Molecular Weight385.26 g/mol
Exact Mass383.97
IUPAC Name(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(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/b14-8+
InChIKeyHSGVGRGVZBXLTQ-RIYZIHGNSA-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 (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile (CID 6247421) is (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile is N#C/C(=C\c1cccc(F)c1)c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is HSGVGRGVZBXLTQ-RIYZIHGNSA-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/b14-8+.
What are the key properties of (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile?
(E)-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 (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 6247421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).