2-[(2-bromo-1,3-thiazol-4-yl)sulfonyl]acetic acid

C5H4BrNO4S2 — CID 170702487

IUPAC2-[(2-bromo-1,3-thiazol-4-yl)sulfonyl]acetic acid
SMILESO=C(O)CS(=O)(=O)c1csc(Br)n1
InChIInChI=1S/C5H4BrNO4S2/c6-5-7-3(1-12-5)13(10,11)2-4(8)9/h1H,2H2,(H,8,9)
InChIKeyKTWGVGVPLMENPG-UHFFFAOYSA-N
MW286.13 g/mol
LogP0.76
Rot. Bonds3

About 2-[(2-bromo-1,3-thiazol-4-yl)sulfonyl]acetic acid

2-[(2-bromo-1,3-thiazol-4-yl)sulfonyl]acetic acid (PubChem CID 170702487) has the molecular formula C5H4BrNO4S2 and a molecular weight of 286.13 g/mol. Its IUPAC name is 2-[(2-bromo-1,3-thiazol-4-yl)sulfonyl]acetic acid.

Molecular Properties

Compound Name2-[(2-bromo-1,3-thiazol-4-yl)sulfonyl]acetic acid
PubChem CID170702487
Molecular FormulaC5H4BrNO4S2
Molecular Weight286.13 g/mol
Exact Mass284.88
IUPAC Name2-[(2-bromo-1,3-thiazol-4-yl)sulfonyl]acetic acid
SMILESO=C(O)CS(=O)(=O)c1csc(Br)n1
InChIInChI=1S/C5H4BrNO4S2/c6-5-7-3(1-12-5)13(10,11)2-4(8)9/h1H,2H2,(H,8,9)
InChIKeyKTWGVGVPLMENPG-UHFFFAOYSA-N
XLogP0.76
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-((2-Chlorothiazol-4-yl)sulfinyl)acetic acid
CID 168440625
2-((2-Chlorothiazol-4-yl)sulfonyl)acetic acid
CID 168441638
4-[(2-Chloro-1,3-thiazol-4-yl)sulfonyl]butanoic acid
CID 170702480
2-[[2-(Carboxymethylsulfanyl)-1,3-thiazol-4-yl]sulfanyl]acetic acid
CID 71370203

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-1,3-thiazol-4-yl)sulfonyl]acetic acid?
The IUPAC name of 2-[(2-bromo-1,3-thiazol-4-yl)sulfonyl]acetic acid (CID 170702487) is 2-[(2-bromo-1,3-thiazol-4-yl)sulfonyl]acetic acid.
What is the SMILES notation for 2-[(2-bromo-1,3-thiazol-4-yl)sulfonyl]acetic acid?
The canonical SMILES for 2-[(2-bromo-1,3-thiazol-4-yl)sulfonyl]acetic acid is O=C(O)CS(=O)(=O)c1csc(Br)n1.
What is the InChIKey of 2-[(2-bromo-1,3-thiazol-4-yl)sulfonyl]acetic acid?
The InChIKey is KTWGVGVPLMENPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNO4S2/c6-5-7-3(1-12-5)13(10,11)2-4(8)9/h1H,2H2,(H,8,9).
What are the key properties of 2-[(2-bromo-1,3-thiazol-4-yl)sulfonyl]acetic acid?
2-[(2-bromo-1,3-thiazol-4-yl)sulfonyl]acetic acid has a molecular weight of 286.13 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-1,3-thiazol-4-yl)sulfonyl]acetic acid is sourced from PubChem (CID 170702487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).