3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C21H17F2N3OS — CID 1417260

IUPAC3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1ccc(-c2csc(C(C#N)=CNc3ccccc3OC(F)F)n2)cc1C
InChIInChI=1S/C21H17F2N3OS/c1-13-7-8-15(9-14(13)2)18-12-28-20(26-18)16(10-24)11-25-17-5-3-4-6-19(17)27-21(22)23/h3-9,11-12,21,25H,1-2H3
InChIKeyAKTAUUOKTYOZJA-UHFFFAOYSA-N
MW397.45 g/mol
LogP6.00
Rot. Bonds6

About 3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 1417260) has the molecular formula C21H17F2N3OS and a molecular weight of 397.45 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID1417260
Molecular FormulaC21H17F2N3OS
Molecular Weight397.45 g/mol
Exact Mass397.11
IUPAC Name3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1ccc(-c2csc(C(C#N)=CNc3ccccc3OC(F)F)n2)cc1C
InChIInChI=1S/C21H17F2N3OS/c1-13-7-8-15(9-14(13)2)18-12-28-20(26-18)16(10-24)11-25-17-5-3-4-6-19(17)27-21(22)23/h3-9,11-12,21,25H,1-2H3
InChIKeyAKTAUUOKTYOZJA-UHFFFAOYSA-N
XLogP6.00
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.45
LogP ≤ 56.00
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

3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1415860
(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
CID 6018890
(Z)-3-(3,5-dimethylanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2870730
(E)-3-(2-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6091876
3-(4-bromoanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4527663
(E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethylanilino)prop-2-enenitrile
CID 1358230
3-(3-chloroanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4670691
(E)-3-(2-chloroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2856361
N-[4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 4209311
3-(3,4-dimethylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 915843
(Z)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile
CID 7121298
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-fluoro-2-methylanilino)prop-2-enenitrile
CID 6000411

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 1417260) is 3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1ccc(-c2csc(C(C#N)=CNc3ccccc3OC(F)F)n2)cc1C.
What is the InChIKey of 3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is AKTAUUOKTYOZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3OS/c1-13-7-8-15(9-14(13)2)18-12-28-20(26-18)16(10-24)11-25-17-5-3-4-6-19(17)27-21(22)23/h3-9,11-12,21,25H,1-2H3.
What are the key properties of 3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 397.45 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 1417260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).