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

C10H6BrFN2O2S — CID 104781916

IUPAC2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(Nc2ccc(F)c(Br)c2)n1
InChIInChI=1S/C10H6BrFN2O2S/c11-6-3-5(1-2-7(6)12)13-10-14-8(4-17-10)9(15)16/h1-4H,(H,13,14)(H,15,16)
InChIKeyFLEVGNZUGFQDDN-UHFFFAOYSA-N
MW317.14 g/mol
LogP3.49
Rot. Bonds3

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

2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid (PubChem CID 104781916) has the molecular formula C10H6BrFN2O2S and a molecular weight of 317.14 g/mol. Its IUPAC name is 2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid
PubChem CID104781916
Molecular FormulaC10H6BrFN2O2S
Molecular Weight317.14 g/mol
Exact Mass315.93
IUPAC Name2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(Nc2ccc(F)c(Br)c2)n1
InChIInChI=1S/C10H6BrFN2O2S/c11-6-3-5(1-2-7(6)12)13-10-14-8(4-17-10)9(15)16/h1-4H,(H,13,14)(H,15,16)
InChIKeyFLEVGNZUGFQDDN-UHFFFAOYSA-N
XLogP3.49
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-bromo-2,4-difluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 102855379
2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxylic acid
CID 79024072
2-(2-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 80567861
2-(2-bromo-5-chloroanilino)-1,3-thiazole-4-carboxylic acid
CID 81271892
2-(1,3-benzothiazol-6-ylamino)-1,3-thiazole-4-carboxylic acid
CID 107806763
2-(3-bromo-4-fluoroanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 104781919
2-(2,3,4-trifluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 79023733
2-[4-chloro-3-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylic acid
CID 59802438
2-(4-tert-butylanilino)-1,3-thiazole-4-carboxylic acid
CID 79023863
2-[(3,4-difluorobenzoyl)amino]-1,3-thiazole-4-carboxylic acid
CID 28858327
6-(3-bromo-4-fluoroanilino)-3-chloropyridine-2-carboxylic acid
CID 104779776
4-bromo-N-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-amine
CID 79398809

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid (CID 104781916) is 2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(Nc2ccc(F)c(Br)c2)n1.
What is the InChIKey of 2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is FLEVGNZUGFQDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrFN2O2S/c11-6-3-5(1-2-7(6)12)13-10-14-8(4-17-10)9(15)16/h1-4H,(H,13,14)(H,15,16).
What are the key properties of 2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid?
2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 317.14 g/mol, XLogP of 3.49, 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)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 104781916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).