methyl 2-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate

C8H10BrNO4S — CID 171860069

IUPACmethyl 2-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(O)C(O)CBr)n1
InChIInChI=1S/C8H10BrNO4S/c1-14-8(13)4-3-15-7(10-4)6(12)5(11)2-9/h3,5-6,11-12H,2H2,1H3
InChIKeyQIJKELJIXRTXGS-UHFFFAOYSA-N
MW296.14 g/mol
LogP0.72
Rot. Bonds4

About methyl 2-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate

methyl 2-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate (PubChem CID 171860069) has the molecular formula C8H10BrNO4S and a molecular weight of 296.14 g/mol. Its IUPAC name is methyl 2-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate
PubChem CID171860069
Molecular FormulaC8H10BrNO4S
Molecular Weight296.14 g/mol
Exact Mass294.95
IUPAC Namemethyl 2-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(O)C(O)CBr)n1
InChIInChI=1S/C8H10BrNO4S/c1-14-8(13)4-3-15-7(10-4)6(12)5(11)2-9/h3,5-6,11-12H,2H2,1H3
InChIKeyQIJKELJIXRTXGS-UHFFFAOYSA-N
XLogP0.72
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(1S)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate
CID 10998411
methyl 2-[(1R)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate
CID 11378914
methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate
CID 171874179
ethyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
CID 171864491
ethyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
CID 171868599
ethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate
CID 171874528
methyl 2-(1-acetyloxy-3-methylbutyl)-1,3-thiazole-4-carboxylate
CID 12991951
ethane;methyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate
CID 142313714
methyl 2-[3-[acetyl(methyl)amino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 59515969
methyl 2-[cyclopropyl(ethoxy)methyl]-1,3-thiazole-4-carboxylate
CID 116705184
methyl 2-methyl-1,3-thiazole-4-carboxylate
CID 14812829
methyl 2-[(1R,3R)-1-hydroxy-4-methyl-3-[methyl(2-methylpropanoyl)amino]pentyl]-1,3-thiazole-4-carboxylate
CID 90336414

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate (CID 171860069) is methyl 2-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(O)C(O)CBr)n1.
What is the InChIKey of methyl 2-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate?
The InChIKey is QIJKELJIXRTXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO4S/c1-14-8(13)4-3-15-7(10-4)6(12)5(11)2-9/h3,5-6,11-12H,2H2,1H3.
What are the key properties of methyl 2-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate?
methyl 2-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate has a molecular weight of 296.14 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 171860069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).