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

C5H4BrNO2S2 — CID 79399220

IUPAC2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(Br)cs1
InChIInChI=1S/C5H4BrNO2S2/c6-3-1-10-5(7-3)11-2-4(8)9/h1H,2H2,(H,8,9)
InChIKeyPBKCJBITLRTMPS-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.08
Rot. Bonds3

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

2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetic acid (PubChem CID 79399220) has the molecular formula C5H4BrNO2S2 and a molecular weight of 254.13 g/mol. Its IUPAC name is 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetic acid
PubChem CID79399220
Molecular FormulaC5H4BrNO2S2
Molecular Weight254.13 g/mol
Exact Mass252.89
IUPAC Name2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(Br)cs1
InChIInChI=1S/C5H4BrNO2S2/c6-3-1-10-5(7-3)11-2-4(8)9/h1H,2H2,(H,8,9)
InChIKeyPBKCJBITLRTMPS-UHFFFAOYSA-N
XLogP2.08
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Bromo-1,3-thiazole-2-carboxylic acid
CID 15122065
S-[(4-bromo-1,3-thiazol-2-yl)methyl] ethanethioate
CID 58542629
(4-Bromo-1,3-thiazol-2-yl) hydrogen carbonate
CID 66633804
2-[(4-Chloro-1,3-thiazol-2-yl)sulfanyl]acetic acid
CID 83152992
2-((2-Chlorothiazol-4-yl)thio)acetic acid
CID 168440689
(4-Bromo-1,3-thiazol-2-yl) propanoate
CID 172267956
4-Bromothiazol-2-yl acetate
CID 66520221
2-[[2-(Carboxymethylsulfanyl)-1,3-thiazol-4-yl]sulfanyl]acetic acid
CID 71370203
3-[(4-Bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid
CID 79398733
2-[(4-Bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid
CID 79398977
3-[(4-Bromo-1,3-thiazol-2-yl)sulfanyl]-2-methylpropanoic acid
CID 79399343
Methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoate
CID 79399444

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetic acid (CID 79399220) is 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetic acid is O=C(O)CSc1nc(Br)cs1.
What is the InChIKey of 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetic acid?
The InChIKey is PBKCJBITLRTMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNO2S2/c6-3-1-10-5(7-3)11-2-4(8)9/h1H,2H2,(H,8,9).
What are the key properties of 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetic acid?
2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetic acid has a molecular weight of 254.13 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 79399220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).