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

C10H5BrF2N2O2S — CID 102855379

IUPAC2-(5-bromo-2,4-difluoroanilino)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(Nc2cc(Br)c(F)cc2F)n1
InChIInChI=1S/C10H5BrF2N2O2S/c11-4-1-7(6(13)2-5(4)12)14-10-15-8(3-18-10)9(16)17/h1-3H,(H,14,15)(H,16,17)
InChIKeyYJQIESQAVIFTEB-UHFFFAOYSA-N
MW335.13 g/mol
LogP3.63
Rot. Bonds3

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

2-(5-bromo-2,4-difluoroanilino)-1,3-thiazole-4-carboxylic acid (PubChem CID 102855379) has the molecular formula C10H5BrF2N2O2S and a molecular weight of 335.13 g/mol. Its IUPAC name is 2-(5-bromo-2,4-difluoroanilino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-bromo-2,4-difluoroanilino)-1,3-thiazole-4-carboxylic acid
PubChem CID102855379
Molecular FormulaC10H5BrF2N2O2S
Molecular Weight335.13 g/mol
Exact Mass333.92
IUPAC Name2-(5-bromo-2,4-difluoroanilino)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(Nc2cc(Br)c(F)cc2F)n1
InChIInChI=1S/C10H5BrF2N2O2S/c11-4-1-7(6(13)2-5(4)12)14-10-15-8(3-18-10)9(16)17/h1-3H,(H,14,15)(H,16,17)
InChIKeyYJQIESQAVIFTEB-UHFFFAOYSA-N
XLogP3.63
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.13
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 104781916
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-(2,3,4-trifluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 79023733
ethyl 2-(2,4-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 112724637
methyl 2-(4-chloro-2-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 113307015
N-(5-bromo-4-fluoro-2-methylphenyl)-4-chloro-1,3-thiazol-2-amine
CID 107593321
5-amino-6-(5-bromo-2,4-difluoroanilino)pyridine-2-carboxamide
CID 102854816
2-hydrazinyl-1,3-thiazole-4-carboxylic acid
CID 15074804
2-(hydroxycarbamoylamino)-1,3-thiazole-4-carboxylic acid
CID 175331559
methyl 2-(2-fluoro-5-methylanilino)-1,3-thiazole-4-carboxylate
CID 115423315
2-[(3,4-difluorobenzoyl)amino]-1,3-thiazole-4-carboxylic acid
CID 28858327

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,4-difluoroanilino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(5-bromo-2,4-difluoroanilino)-1,3-thiazole-4-carboxylic acid (CID 102855379) is 2-(5-bromo-2,4-difluoroanilino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(5-bromo-2,4-difluoroanilino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(5-bromo-2,4-difluoroanilino)-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(Nc2cc(Br)c(F)cc2F)n1.
What is the InChIKey of 2-(5-bromo-2,4-difluoroanilino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is YJQIESQAVIFTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF2N2O2S/c11-4-1-7(6(13)2-5(4)12)14-10-15-8(3-18-10)9(16)17/h1-3H,(H,14,15)(H,16,17).
What are the key properties of 2-(5-bromo-2,4-difluoroanilino)-1,3-thiazole-4-carboxylic acid?
2-(5-bromo-2,4-difluoroanilino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 335.13 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,4-difluoroanilino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 102855379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).