2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-fluoro-5-methylanilino)prop-2-enenitrile

C19H13BrFN3S — CID 4060506

IUPAC2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-fluoro-5-methylanilino)prop-2-enenitrile
SMILESCc1ccc(F)c(NC=C(C#N)c2nc(-c3cccc(Br)c3)cs2)c1
InChIInChI=1S/C19H13BrFN3S/c1-12-5-6-16(21)17(7-12)23-10-14(9-22)19-24-18(11-25-19)13-3-2-4-15(20)8-13/h2-8,10-11,23H,1H3
InChIKeyFLCAJXLWDBKYFY-UHFFFAOYSA-N
MW414.30 g/mol
LogP6.00
Rot. Bonds4

About 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-fluoro-5-methylanilino)prop-2-enenitrile

2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-fluoro-5-methylanilino)prop-2-enenitrile (PubChem CID 4060506) has the molecular formula C19H13BrFN3S and a molecular weight of 414.30 g/mol. Its IUPAC name is 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-fluoro-5-methylanilino)prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-fluoro-5-methylanilino)prop-2-enenitrile
PubChem CID4060506
Molecular FormulaC19H13BrFN3S
Molecular Weight414.30 g/mol
Exact Mass413.00
IUPAC Name2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-fluoro-5-methylanilino)prop-2-enenitrile
SMILESCc1ccc(F)c(NC=C(C#N)c2nc(-c3cccc(Br)c3)cs2)c1
InChIInChI=1S/C19H13BrFN3S/c1-12-5-6-16(21)17(7-12)23-10-14(9-22)19-24-18(11-25-19)13-3-2-4-15(20)8-13/h2-8,10-11,23H,1H3
InChIKeyFLCAJXLWDBKYFY-UHFFFAOYSA-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'}

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Related Compounds

2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethylanilino)prop-2-enenitrile
CID 3800284
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylanilino)prop-2-enenitrile
CID 3753565
(E)-3-(4-bromo-2-fluoroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6082264
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[(4-methyl-2-pyridinyl)amino]prop-2-enenitrile
CID 3769740
(E)-3-anilino-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1223314
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,3-dichloroanilino)prop-2-enenitrile
CID 3836115
(E)-3-(2-bromo-4-methylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1415172
(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile
CID 2253162
3-(2,4-dimethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3716941
ethyl 2-[[2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate
CID 3843587
3-(2-fluoroanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1361938
(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 2870698

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-fluoro-5-methylanilino)prop-2-enenitrile?
The IUPAC name of 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-fluoro-5-methylanilino)prop-2-enenitrile (CID 4060506) is 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-fluoro-5-methylanilino)prop-2-enenitrile.
What is the SMILES notation for 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-fluoro-5-methylanilino)prop-2-enenitrile?
The canonical SMILES for 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-fluoro-5-methylanilino)prop-2-enenitrile is Cc1ccc(F)c(NC=C(C#N)c2nc(-c3cccc(Br)c3)cs2)c1.
What is the InChIKey of 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-fluoro-5-methylanilino)prop-2-enenitrile?
The InChIKey is FLCAJXLWDBKYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrFN3S/c1-12-5-6-16(21)17(7-12)23-10-14(9-22)19-24-18(11-25-19)13-3-2-4-15(20)8-13/h2-8,10-11,23H,1H3.
What are the key properties of 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-fluoro-5-methylanilino)prop-2-enenitrile?
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-fluoro-5-methylanilino)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 2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-fluoro-5-methylanilino)prop-2-enenitrile is sourced from PubChem (CID 4060506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).