2-(3-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid

C11H8BrFN2O2S — CID 104781919

IUPAC2-(3-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2ccc(F)c(Br)c2)sc1C(=O)O
InChIInChI=1S/C11H8BrFN2O2S/c1-5-9(10(16)17)18-11(14-5)15-6-2-3-8(13)7(12)4-6/h2-4H,1H3,(H,14,15)(H,16,17)
InChIKeyMNOLPMPMMNPYDU-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.79
Rot. Bonds3

About 2-(3-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(3-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 104781919) has the molecular formula C11H8BrFN2O2S and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-(3-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID104781919
Molecular FormulaC11H8BrFN2O2S
Molecular Weight331.17 g/mol
Exact Mass329.95
IUPAC Name2-(3-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2ccc(F)c(Br)c2)sc1C(=O)O
InChIInChI=1S/C11H8BrFN2O2S/c1-5-9(10(16)17)18-11(14-5)15-6-2-3-8(13)7(12)4-6/h2-4H,1H3,(H,14,15)(H,16,17)
InChIKeyMNOLPMPMMNPYDU-UHFFFAOYSA-N
XLogP3.79
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-fluoro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80568805
2-(2-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570556
methyl 5-acetyl-2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 106698059
2-(1-benzothiophen-5-ylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570081
1-[2-(3-chloro-4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 4816637
2-(3,4-dicyanoanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 107794681
2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 104781916
4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylic acid
CID 75176671
4-methyl-2-(4-methylsulfonylanilino)-1,3-thiazole-5-carboxylic acid
CID 80569518
2-(3-chloro-4-fluoroanilino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 2551101
N-(4-bromo-3-methylphenyl)-2-(3-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxamide
CID 53152926
N-(3,4-difluorophenyl)-2-(3-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxamide
CID 53152907

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 104781919) is 2-(3-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(Nc2ccc(F)c(Br)c2)sc1C(=O)O.
What is the InChIKey of 2-(3-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is MNOLPMPMMNPYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2O2S/c1-5-9(10(16)17)18-11(14-5)15-6-2-3-8(13)7(12)4-6/h2-4H,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(3-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(3-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 331.17 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 104781919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).