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

C8H10BrNO4S — CID 171891767

IUPAC2-(4-bromo-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C(O)C(O)CCBr)s1
InChIInChI=1S/C8H10BrNO4S/c9-2-1-4(11)6(12)7-10-3-5(15-7)8(13)14/h3-4,6,11-12H,1-2H2,(H,13,14)
InChIKeyPTRYJTOXGGZYON-UHFFFAOYSA-N
MW296.14 g/mol
LogP1.02
Rot. Bonds5

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

2-(4-bromo-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 171891767) has the molecular formula C8H10BrNO4S and a molecular weight of 296.14 g/mol. Its IUPAC name is 2-(4-bromo-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylic acid
PubChem CID171891767
Molecular FormulaC8H10BrNO4S
Molecular Weight296.14 g/mol
Exact Mass294.95
IUPAC Name2-(4-bromo-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C(O)C(O)CCBr)s1
InChIInChI=1S/C8H10BrNO4S/c9-2-1-4(11)6(12)7-10-3-5(15-7)8(13)14/h3-4,6,11-12H,1-2H2,(H,13,14)
InChIKeyPTRYJTOXGGZYON-UHFFFAOYSA-N
XLogP1.02
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1,2-dihydroxy-3-(methylamino)propyl]-1,3-thiazole-5-carboxylic acid
CID 171857713
2-(1-methoxypropyl)-1,3-thiazole-5-carboxylic acid
CID 116705404
2-(1-ethoxyethyl)-1,3-thiazole-5-carboxylic acid
CID 54595729
methyl 2-(4-azido-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylate
CID 171879551
methyl 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-5-carboxylate
CID 171888511
2-[5-(4-bromo-1,2-dihydroxybutyl)-2-pyridinyl]acetic acid
CID 171892466
4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
CID 171891448
2-amino-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 86648025
ethyl 2-(3-acetamido-1,2-dihydroxypropyl)-1,3-thiazole-5-carboxylate
CID 170830493
2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 124567722
4-bromo-1-[2-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol
CID 171892373
3-amino-4-(4-bromo-1,2-dihydroxybutyl)benzoic acid
CID 171892470

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-bromo-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylic acid (CID 171891767) is 2-(4-bromo-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-bromo-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(C(O)C(O)CCBr)s1.
What is the InChIKey of 2-(4-bromo-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is PTRYJTOXGGZYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO4S/c9-2-1-4(11)6(12)7-10-3-5(15-7)8(13)14/h3-4,6,11-12H,1-2H2,(H,13,14).
What are the key properties of 2-(4-bromo-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylic acid?
2-(4-bromo-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 296.14 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,2-dihydroxybutyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 171891767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).