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

C18H10BrFN2S — CID 6112944

IUPAC(E)-3-(3-bromophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(Br)c1)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C18H10BrFN2S/c19-15-3-1-2-12(9-15)8-14(10-21)18-22-17(11-23-18)13-4-6-16(20)7-5-13/h1-9,11H/b14-8+
InChIKeyRTEYRVRUGHJMPM-RIYZIHGNSA-N
MW385.26 g/mol
LogP5.78
Rot. Bonds3

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

(E)-3-(3-bromophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 6112944) has the molecular formula C18H10BrFN2S and a molecular weight of 385.26 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID6112944
Molecular FormulaC18H10BrFN2S
Molecular Weight385.26 g/mol
Exact Mass383.97
IUPAC Name(E)-3-(3-bromophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(Br)c1)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C18H10BrFN2S/c19-15-3-1-2-12(9-15)8-14(10-21)18-22-17(11-23-18)13-4-6-16(20)7-5-13/h1-9,11H/b14-8+
InChIKeyRTEYRVRUGHJMPM-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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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-fluorophenyl)prop-2-enenitrile
CID 2840632
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)prop-2-enenitrile
CID 92910873
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methoxyphenyl)prop-2-enenitrile
CID 2843151
3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2837945
2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 3443641
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135922118
(E)-3-(2,3-dichlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6021171
(Z)-3-(2,3-dichlorophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121360
(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 5345070
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile
CID 3118456
(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 7121287

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-(3-bromophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 6112944) is (E)-3-(3-bromophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-bromophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-bromophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#C/C(=C\c1cccc(Br)c1)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of (E)-3-(3-bromophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is RTEYRVRUGHJMPM-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H10BrFN2S/c19-15-3-1-2-12(9-15)8-14(10-21)18-22-17(11-23-18)13-4-6-16(20)7-5-13/h1-9,11H/b14-8+.
What are the key properties of (E)-3-(3-bromophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(E)-3-(3-bromophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]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)-3-(3-bromophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 6112944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).