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

C5H2BrF2NO2S — CID 165441874

IUPAC2-bromo-4-(difluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(Br)nc1C(F)F
InChIInChI=1S/C5H2BrF2NO2S/c6-5-9-1(3(7)8)2(12-5)4(10)11/h3H,(H,10,11)
InChIKeyZYKLSGUTYMSHTQ-UHFFFAOYSA-N
MW258.04 g/mol
LogP2.54
Rot. Bonds2

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

2-bromo-4-(difluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 165441874) has the molecular formula C5H2BrF2NO2S and a molecular weight of 258.04 g/mol. Its IUPAC name is 2-bromo-4-(difluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-bromo-4-(difluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID165441874
Molecular FormulaC5H2BrF2NO2S
Molecular Weight258.04 g/mol
Exact Mass256.90
IUPAC Name2-bromo-4-(difluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(Br)nc1C(F)F
InChIInChI=1S/C5H2BrF2NO2S/c6-5-9-1(3(7)8)2(12-5)4(10)11/h3H,(H,10,11)
InChIKeyZYKLSGUTYMSHTQ-UHFFFAOYSA-N
XLogP2.54
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.04
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(difluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-bromo-4-(difluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 165441874) is 2-bromo-4-(difluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-bromo-4-(difluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-bromo-4-(difluoromethyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(Br)nc1C(F)F.
What is the InChIKey of 2-bromo-4-(difluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZYKLSGUTYMSHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2BrF2NO2S/c6-5-9-1(3(7)8)2(12-5)4(10)11/h3H,(H,10,11).
What are the key properties of 2-bromo-4-(difluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-bromo-4-(difluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 258.04 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(difluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 165441874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).