(E)-3-(4-bromo-2-fluoroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C19H13BrFN3S — CID 6082264

IUPAC(E)-3-(4-bromo-2-fluoroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(Br)cc3F)n2)cc1
InChIInChI=1S/C19H13BrFN3S/c1-12-2-4-13(5-3-12)18-11-25-19(24-18)14(9-22)10-23-17-7-6-15(20)8-16(17)21/h2-8,10-11,23H,1H3/b14-10+
InChIKeyZBHKUDKCYIHKLG-GXDHUFHOSA-N
MW414.30 g/mol
LogP6.00
Rot. Bonds4

About (E)-3-(4-bromo-2-fluoroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

(E)-3-(4-bromo-2-fluoroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 6082264) has the molecular formula C19H13BrFN3S and a molecular weight of 414.30 g/mol. Its IUPAC name is (E)-3-(4-bromo-2-fluoroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-bromo-2-fluoroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID6082264
Molecular FormulaC19H13BrFN3S
Molecular Weight414.30 g/mol
Exact Mass413.00
IUPAC Name(E)-3-(4-bromo-2-fluoroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(Br)cc3F)n2)cc1
InChIInChI=1S/C19H13BrFN3S/c1-12-2-4-13(5-3-12)18-11-25-19(24-18)14(9-22)10-23-17-7-6-15(20)8-16(17)21/h2-8,10-11,23H,1H3/b14-10+
InChIKeyZBHKUDKCYIHKLG-GXDHUFHOSA-N
XLogP6.00
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.30
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (E)-3-(4-bromo-2-fluoroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-fluoro-5-methylanilino)prop-2-enenitrile
CID 4060506
3-(2,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 949921
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethylanilino)prop-2-enenitrile
CID 3800284
(E)-3-(4-bromo-2-methylanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6002891
3-(2,4-dimethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3716941
3-(4-bromo-2-methylanilino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4048664
3-(2,4-difluoroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3802055
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-fluoro-2-methylanilino)prop-2-enenitrile
CID 6000411
(E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253295
3-(5-chloro-2-methoxyanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3730153
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chloroanilino)prop-2-enenitrile
CID 2856364
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile
CID 2253140

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-2-fluoroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-(4-bromo-2-fluoroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 6082264) is (E)-3-(4-bromo-2-fluoroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-bromo-2-fluoroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-bromo-2-fluoroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(Br)cc3F)n2)cc1.
What is the InChIKey of (E)-3-(4-bromo-2-fluoroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is ZBHKUDKCYIHKLG-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H13BrFN3S/c1-12-2-4-13(5-3-12)18-11-25-19(24-18)14(9-22)10-23-17-7-6-15(20)8-16(17)21/h2-8,10-11,23H,1H3/b14-10+.
What are the key properties of (E)-3-(4-bromo-2-fluoroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(E)-3-(4-bromo-2-fluoroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 414.30 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-2-fluoroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 6082264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).