(E)-2-[4-(2-bromo-6-fluorophenyl)-1,3-thiazol-2-yl]but-2-enenitrile;toluene

C20H16BrFN2S — CID 142085247

IUPAC(E)-2-[4-(2-bromo-6-fluorophenyl)-1,3-thiazol-2-yl]but-2-enenitrile;toluene
SMILESC/C=C(\C#N)c1nc(-c2c(F)cccc2Br)cs1.Cc1ccccc1
InChIInChI=1S/C13H8BrFN2S.C7H8/c1-2-8(6-16)13-17-11(7-18-13)12-9(14)4-3-5-10(12)15;1-7-5-3-2-4-6-7/h2-5,7H,1H3;2-6H,1H3/b8-2+;
InChIKeyCAIBIOULXNRODJ-VOKCZWNHSA-N
MW415.33 g/mol
LogP6.63
Rot. Bonds2

About (E)-2-[4-(2-bromo-6-fluorophenyl)-1,3-thiazol-2-yl]but-2-enenitrile;toluene

(E)-2-[4-(2-bromo-6-fluorophenyl)-1,3-thiazol-2-yl]but-2-enenitrile;toluene (PubChem CID 142085247) has the molecular formula C20H16BrFN2S and a molecular weight of 415.33 g/mol. Its IUPAC name is (E)-2-[4-(2-bromo-6-fluorophenyl)-1,3-thiazol-2-yl]but-2-enenitrile;toluene.

Molecular Properties

Compound Name(E)-2-[4-(2-bromo-6-fluorophenyl)-1,3-thiazol-2-yl]but-2-enenitrile;toluene
PubChem CID142085247
Molecular FormulaC20H16BrFN2S
Molecular Weight415.33 g/mol
Exact Mass414.02
IUPAC Name(E)-2-[4-(2-bromo-6-fluorophenyl)-1,3-thiazol-2-yl]but-2-enenitrile;toluene
SMILESC/C=C(\C#N)c1nc(-c2c(F)cccc2Br)cs1.Cc1ccccc1
InChIInChI=1S/C13H8BrFN2S.C7H8/c1-2-8(6-16)13-17-11(7-18-13)12-9(14)4-3-5-10(12)15;1-7-5-3-2-4-6-7/h2-5,7H,1H3;2-6H,1H3/b8-2+;
InChIKeyCAIBIOULXNRODJ-VOKCZWNHSA-N
XLogP6.63
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.33
LogP ≤ 56.63
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

(E)-3-(4-bromo-2-fluoroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6082264
4-chloro-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile
CID 141160692
(Z)-3-(2-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558343
3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3721609
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-fluoro-5-methylanilino)prop-2-enenitrile
CID 4060506
(Z)-2-[4-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)-3-hydroxyprop-2-enenitrile
CID 135847589
(Z)-3-(2-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121264
(E)-3-(3-bromophenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6112944
(E)-3-(5-bromothiophen-2-yl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 9365952
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylanilino)prop-2-enenitrile
CID 3753565
3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2837945
(E)-3-(2-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6091876

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(2-bromo-6-fluorophenyl)-1,3-thiazol-2-yl]but-2-enenitrile;toluene?
The IUPAC name of (E)-2-[4-(2-bromo-6-fluorophenyl)-1,3-thiazol-2-yl]but-2-enenitrile;toluene (CID 142085247) is (E)-2-[4-(2-bromo-6-fluorophenyl)-1,3-thiazol-2-yl]but-2-enenitrile;toluene.
What is the SMILES notation for (E)-2-[4-(2-bromo-6-fluorophenyl)-1,3-thiazol-2-yl]but-2-enenitrile;toluene?
The canonical SMILES for (E)-2-[4-(2-bromo-6-fluorophenyl)-1,3-thiazol-2-yl]but-2-enenitrile;toluene is C/C=C(\C#N)c1nc(-c2c(F)cccc2Br)cs1.Cc1ccccc1.
What is the InChIKey of (E)-2-[4-(2-bromo-6-fluorophenyl)-1,3-thiazol-2-yl]but-2-enenitrile;toluene?
The InChIKey is CAIBIOULXNRODJ-VOKCZWNHSA-N. The full InChI is InChI=1S/C13H8BrFN2S.C7H8/c1-2-8(6-16)13-17-11(7-18-13)12-9(14)4-3-5-10(12)15;1-7-5-3-2-4-6-7/h2-5,7H,1H3;2-6H,1H3/b8-2+;.
What are the key properties of (E)-2-[4-(2-bromo-6-fluorophenyl)-1,3-thiazol-2-yl]but-2-enenitrile;toluene?
(E)-2-[4-(2-bromo-6-fluorophenyl)-1,3-thiazol-2-yl]but-2-enenitrile;toluene has a molecular weight of 415.33 g/mol, XLogP of 6.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(2-bromo-6-fluorophenyl)-1,3-thiazol-2-yl]but-2-enenitrile;toluene is sourced from PubChem (CID 142085247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).