2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-fluoroanilino)prop-2-enenitrile

C20H16FN3OS — CID 3737183

IUPAC2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-fluoroanilino)prop-2-enenitrile
SMILESCCOc1ccc(-c2csc(C(C#N)=CNc3ccccc3F)n2)cc1
InChIInChI=1S/C20H16FN3OS/c1-2-25-16-9-7-14(8-10-16)19-13-26-20(24-19)15(11-22)12-23-18-6-4-3-5-17(18)21/h3-10,12-13,23H,2H2,1H3
InChIKeyKMTFLAJKRJTPCX-UHFFFAOYSA-N
MW365.43 g/mol
LogP5.32
Rot. Bonds6

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

2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-fluoroanilino)prop-2-enenitrile (PubChem CID 3737183) has the molecular formula C20H16FN3OS and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-fluoroanilino)prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-fluoroanilino)prop-2-enenitrile
PubChem CID3737183
Molecular FormulaC20H16FN3OS
Molecular Weight365.43 g/mol
Exact Mass365.10
IUPAC Name2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-fluoroanilino)prop-2-enenitrile
SMILESCCOc1ccc(-c2csc(C(C#N)=CNc3ccccc3F)n2)cc1
InChIInChI=1S/C20H16FN3OS/c1-2-25-16-9-7-14(8-10-16)19-13-26-20(24-19)15(11-22)12-23-18-6-4-3-5-17(18)21/h3-10,12-13,23H,2H2,1H3
InChIKeyKMTFLAJKRJTPCX-UHFFFAOYSA-N
XLogP5.32
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.43
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2,5-dimethylanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7365455
3-(2-fluoroanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1361938
(Z)-3-(4-bromoanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 27559043
(E)-3-(4-bromo-2-methylanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6002891
(E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
CID 2253269
(E)-3-(3-chloroanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6284113
N-[4-[[2-cyano-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 3251695
3-(2-ethoxyphenyl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2840304
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile
CID 3842926
3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3823570
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enenitrile
CID 3120788
3-(2,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 949921

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-fluoroanilino)prop-2-enenitrile?
The IUPAC name of 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-fluoroanilino)prop-2-enenitrile (CID 3737183) is 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-fluoroanilino)prop-2-enenitrile.
What is the SMILES notation for 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-fluoroanilino)prop-2-enenitrile?
The canonical SMILES for 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-fluoroanilino)prop-2-enenitrile is CCOc1ccc(-c2csc(C(C#N)=CNc3ccccc3F)n2)cc1.
What is the InChIKey of 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-fluoroanilino)prop-2-enenitrile?
The InChIKey is KMTFLAJKRJTPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3OS/c1-2-25-16-9-7-14(8-10-16)19-13-26-20(24-19)15(11-22)12-23-18-6-4-3-5-17(18)21/h3-10,12-13,23H,2H2,1H3.
What are the key properties of 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-fluoroanilino)prop-2-enenitrile?
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-fluoroanilino)prop-2-enenitrile has a molecular weight of 365.43 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-fluoroanilino)prop-2-enenitrile is sourced from PubChem (CID 3737183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).