3-(2,4-difluoroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

C22H13F2N3S — CID 3802055

IUPAC3-(2,4-difluoroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(F)cc1F)c1nc(-c2ccc3ccccc3c2)cs1
InChIInChI=1S/C22H13F2N3S/c23-18-7-8-20(19(24)10-18)26-12-17(11-25)22-27-21(13-28-22)16-6-5-14-3-1-2-4-15(14)9-16/h1-10,12-13,26H
InChIKeyUEHGRACTEUFTHD-UHFFFAOYSA-N
MW389.43 g/mol
LogP6.22
Rot. Bonds4

About 3-(2,4-difluoroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

3-(2,4-difluoroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 3802055) has the molecular formula C22H13F2N3S and a molecular weight of 389.43 g/mol. Its IUPAC name is 3-(2,4-difluoroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2,4-difluoroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID3802055
Molecular FormulaC22H13F2N3S
Molecular Weight389.43 g/mol
Exact Mass389.08
IUPAC Name3-(2,4-difluoroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(F)cc1F)c1nc(-c2ccc3ccccc3c2)cs1
InChIInChI=1S/C22H13F2N3S/c23-18-7-8-20(19(24)10-18)26-12-17(11-25)22-27-21(13-28-22)16-6-5-14-3-1-2-4-15(14)9-16/h1-10,12-13,26H
InChIKeyUEHGRACTEUFTHD-UHFFFAOYSA-N
XLogP6.22
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.43
LogP ≤ 56.22
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

3-(2,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 949921
(E)-3-(4-bromo-2-fluoroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6082264
3-(2-fluoroanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1361938
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-fluoro-2-methylanilino)prop-2-enenitrile
CID 6000411
(E)-3-(4-methoxy-2-nitroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 6272402
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-fluoroanilino)prop-2-enenitrile
CID 3737183
(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(naphthalen-2-ylamino)prop-2-enenitrile
CID 1352322
3-(3,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3759662
3-(4-fluoro-2-nitroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3811877
3-(2,4-dimethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3716941
(E)-3-(4-tert-butylphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 18864215
3-(3-fluoroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1223317

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluoroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(2,4-difluoroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 3802055) is 3-(2,4-difluoroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2,4-difluoroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2,4-difluoroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is N#CC(=CNc1ccc(F)cc1F)c1nc(-c2ccc3ccccc3c2)cs1.
What is the InChIKey of 3-(2,4-difluoroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is UEHGRACTEUFTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F2N3S/c23-18-7-8-20(19(24)10-18)26-12-17(11-25)22-27-21(13-28-22)16-6-5-14-3-1-2-4-15(14)9-16/h1-10,12-13,26H.
What are the key properties of 3-(2,4-difluoroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?
3-(2,4-difluoroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 389.43 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluoroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 3802055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).