4-[5-bromo-2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoic acid

C17H19BrF2N2O2S — CID 166504904

IUPAC4-[5-bromo-2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoic acid
SMILESCCC(CC)(CCC(=O)O)c1nc(Nc2ccc(F)cc2F)sc1Br
InChIInChI=1S/C17H19BrF2N2O2S/c1-3-17(4-2,8-7-13(23)24)14-15(18)25-16(22-14)21-12-6-5-10(19)9-11(12)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyGOAFWCMTXSQHDC-UHFFFAOYSA-N
MW433.32 g/mol
LogP5.85
Rot. Bonds8

About 4-[5-bromo-2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoic acid

4-[5-bromo-2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoic acid (PubChem CID 166504904) has the molecular formula C17H19BrF2N2O2S and a molecular weight of 433.32 g/mol. Its IUPAC name is 4-[5-bromo-2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoic acid.

Molecular Properties

Compound Name4-[5-bromo-2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoic acid
PubChem CID166504904
Molecular FormulaC17H19BrF2N2O2S
Molecular Weight433.32 g/mol
Exact Mass432.03
IUPAC Name4-[5-bromo-2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoic acid
SMILESCCC(CC)(CCC(=O)O)c1nc(Nc2ccc(F)cc2F)sc1Br
InChIInChI=1S/C17H19BrF2N2O2S/c1-3-17(4-2,8-7-13(23)24)14-15(18)25-16(22-14)21-12-6-5-10(19)9-11(12)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyGOAFWCMTXSQHDC-UHFFFAOYSA-N
XLogP5.85
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.32
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2,4-difluoroanilino)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82065143
2-(4-bromo-2-fluoroanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113306601
ethyl 2-(2,4-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 112724637
4-[2-(2,4-dichloroanilino)-5-methyl-1,3-thiazol-4-yl]-4-ethoxycarbonylhexanoic acid
CID 166504967
ethyl (E)-3-[2-(2,4-difluoroanilino)-4H-indeno[1,2-d][1,3]thiazol-6-yl]prop-2-enoate
CID 71625074
2-(2-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570556
N-(2,4-difluorophenyl)-5-fluoro-1,3-benzothiazol-2-amine
CID 43306893
methyl 3-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]propanoate
CID 107039927
2-(2-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 80567861
2-[2-(2,5-difluoroanilino)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82065142
N-(2,4-difluorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine
CID 3620321
4-bromo-2-(2,4-difluoroanilino)benzoic acid
CID 139804641

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoic acid?
The IUPAC name of 4-[5-bromo-2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoic acid (CID 166504904) is 4-[5-bromo-2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoic acid.
What is the SMILES notation for 4-[5-bromo-2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoic acid?
The canonical SMILES for 4-[5-bromo-2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoic acid is CCC(CC)(CCC(=O)O)c1nc(Nc2ccc(F)cc2F)sc1Br.
What is the InChIKey of 4-[5-bromo-2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoic acid?
The InChIKey is GOAFWCMTXSQHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrF2N2O2S/c1-3-17(4-2,8-7-13(23)24)14-15(18)25-16(22-14)21-12-6-5-10(19)9-11(12)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[5-bromo-2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoic acid?
4-[5-bromo-2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoic acid has a molecular weight of 433.32 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]-4-ethylhexanoic acid is sourced from PubChem (CID 166504904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).