3-[2-(2,6-difluoroanilino)-1,3-thiazol-4-yl]but-3-en-2-one

C13H10F2N2OS — CID 123797404

IUPAC3-[2-(2,6-difluoroanilino)-1,3-thiazol-4-yl]but-3-en-2-one
SMILESC=C(C(C)=O)c1csc(Nc2c(F)cccc2F)n1
InChIInChI=1S/C13H10F2N2OS/c1-7(8(2)18)11-6-19-13(16-11)17-12-9(14)4-3-5-10(12)15/h3-6H,1H2,2H3,(H,16,17)
InChIKeyGXDNDJPQDGQJPW-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.77
Rot. Bonds4

About 3-[2-(2,6-difluoroanilino)-1,3-thiazol-4-yl]but-3-en-2-one

3-[2-(2,6-difluoroanilino)-1,3-thiazol-4-yl]but-3-en-2-one (PubChem CID 123797404) has the molecular formula C13H10F2N2OS and a molecular weight of 280.30 g/mol. Its IUPAC name is 3-[2-(2,6-difluoroanilino)-1,3-thiazol-4-yl]but-3-en-2-one.

Molecular Properties

Compound Name3-[2-(2,6-difluoroanilino)-1,3-thiazol-4-yl]but-3-en-2-one
PubChem CID123797404
Molecular FormulaC13H10F2N2OS
Molecular Weight280.30 g/mol
Exact Mass280.05
IUPAC Name3-[2-(2,6-difluoroanilino)-1,3-thiazol-4-yl]but-3-en-2-one
SMILESC=C(C(C)=O)c1csc(Nc2c(F)cccc2F)n1
InChIInChI=1S/C13H10F2N2OS/c1-7(8(2)18)11-6-19-13(16-11)17-12-9(14)4-3-5-10(12)15/h3-6H,1H2,2H3,(H,16,17)
InChIKeyGXDNDJPQDGQJPW-UHFFFAOYSA-N
XLogP3.77
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2,6-diethylanilino)-1,3-thiazol-4-yl]but-3-en-2-one
CID 123579549
methyl 2-(2,6-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 113306686
methyl 2-(2-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 115423247
N-[3-[(4-acetyl-1,3-thiazol-2-yl)amino]phenyl]acetamide
CID 95477972
2-(2-chloro-6-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 80569393
N-(4-acetyl-1,3-thiazol-2-yl)-3-(2-fluorophenyl)propanamide
CID 47121377
N-(4-acetyl-1,3-thiazol-2-yl)-4-fluoro-1-benzothiophene-2-carboxamide
CID 51248183
ethyl 2-(2,6-dichloroanilino)-1,3-thiazole-4-carboxylate
CID 80568594
methyl 2-(3-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 115423227
2-[(2,6-difluorobenzoyl)amino]-N,N-dimethyl-1,3-thiazole-4-carboxamide
CID 46114302
2-(2-ethyl-6-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 79023890
1-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 64542794

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-difluoroanilino)-1,3-thiazol-4-yl]but-3-en-2-one?
The IUPAC name of 3-[2-(2,6-difluoroanilino)-1,3-thiazol-4-yl]but-3-en-2-one (CID 123797404) is 3-[2-(2,6-difluoroanilino)-1,3-thiazol-4-yl]but-3-en-2-one.
What is the SMILES notation for 3-[2-(2,6-difluoroanilino)-1,3-thiazol-4-yl]but-3-en-2-one?
The canonical SMILES for 3-[2-(2,6-difluoroanilino)-1,3-thiazol-4-yl]but-3-en-2-one is C=C(C(C)=O)c1csc(Nc2c(F)cccc2F)n1.
What is the InChIKey of 3-[2-(2,6-difluoroanilino)-1,3-thiazol-4-yl]but-3-en-2-one?
The InChIKey is GXDNDJPQDGQJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2OS/c1-7(8(2)18)11-6-19-13(16-11)17-12-9(14)4-3-5-10(12)15/h3-6H,1H2,2H3,(H,16,17).
What are the key properties of 3-[2-(2,6-difluoroanilino)-1,3-thiazol-4-yl]but-3-en-2-one?
3-[2-(2,6-difluoroanilino)-1,3-thiazol-4-yl]but-3-en-2-one has a molecular weight of 280.30 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-difluoroanilino)-1,3-thiazol-4-yl]but-3-en-2-one is sourced from PubChem (CID 123797404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).