2-[5-(2-bromoethyl)-1,3-thiazol-4-yl]acetic acid

C7H8BrNO2S — CID 174616560

IUPAC2-[5-(2-bromoethyl)-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1ncsc1CCBr
InChIInChI=1S/C7H8BrNO2S/c8-2-1-6-5(3-7(10)11)9-4-12-6/h4H,1-3H2,(H,10,11)
InChIKeySDJHUOWRNMCAHK-UHFFFAOYSA-N
MW250.12 g/mol
LogP1.71
Rot. Bonds4

About 2-[5-(2-bromoethyl)-1,3-thiazol-4-yl]acetic acid

2-[5-(2-bromoethyl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 174616560) has the molecular formula C7H8BrNO2S and a molecular weight of 250.12 g/mol. Its IUPAC name is 2-[5-(2-bromoethyl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(2-bromoethyl)-1,3-thiazol-4-yl]acetic acid
PubChem CID174616560
Molecular FormulaC7H8BrNO2S
Molecular Weight250.12 g/mol
Exact Mass248.95
IUPAC Name2-[5-(2-bromoethyl)-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1ncsc1CCBr
InChIInChI=1S/C7H8BrNO2S/c8-2-1-6-5(3-7(10)11)9-4-12-6/h4H,1-3H2,(H,10,11)
InChIKeySDJHUOWRNMCAHK-UHFFFAOYSA-N
XLogP1.71
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-thiazol-4-yl]acetic acid
CID 82068989
4-(bromomethyl)-1,3-thiazole-5-carboxylic acid
CID 19885539
5-(carboxymethyl)-1,3-thiazole-4-carboxylic acid
CID 82405580
2-[5-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
CID 82068978
2-[5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
CID 82068983
methyl 2-[5-(2-hydroxyethyl)-1,3-thiazol-4-yl]acetate
CID 20846330
5-(2-bromoethyl)-4-methyl-1,3-thiazole;hydrobromide
CID 70095117
2-([1,3]thiazolo[4,5-c]pyridin-4-yl)acetic acid
CID 76850504
3-(5-bromo-1,3-thiazol-4-yl)propanoic acid
CID 83692812
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]acetic acid
CID 82068988
2-[4-(4-bromophenyl)-1,3-thiazol-5-yl]acetic acid
CID 39418910
2-(4-phenyl-1,3-thiazol-5-yl)acetic acid
CID 28948458

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-bromoethyl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[5-(2-bromoethyl)-1,3-thiazol-4-yl]acetic acid (CID 174616560) is 2-[5-(2-bromoethyl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-(2-bromoethyl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-(2-bromoethyl)-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1ncsc1CCBr.
What is the InChIKey of 2-[5-(2-bromoethyl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is SDJHUOWRNMCAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2S/c8-2-1-6-5(3-7(10)11)9-4-12-6/h4H,1-3H2,(H,10,11).
What are the key properties of 2-[5-(2-bromoethyl)-1,3-thiazol-4-yl]acetic acid?
2-[5-(2-bromoethyl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 250.12 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-bromoethyl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 174616560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).