methyl 2-bromo-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanoate

C10H14BrNO3S — CID 81091489

IUPACmethyl 2-bromo-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanoate
SMILESCOC(=O)C(Br)COCCc1scnc1C
InChIInChI=1S/C10H14BrNO3S/c1-7-9(16-6-12-7)3-4-15-5-8(11)10(13)14-2/h6,8H,3-5H2,1-2H3
InChIKeyURXCMECWTMPDFC-UHFFFAOYSA-N
MW308.20 g/mol
LogP1.95
Rot. Bonds6

About methyl 2-bromo-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanoate

methyl 2-bromo-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanoate (PubChem CID 81091489) has the molecular formula C10H14BrNO3S and a molecular weight of 308.20 g/mol. Its IUPAC name is methyl 2-bromo-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanoate
PubChem CID81091489
Molecular FormulaC10H14BrNO3S
Molecular Weight308.20 g/mol
Exact Mass306.99
IUPAC Namemethyl 2-bromo-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanoate
SMILESCOC(=O)C(Br)COCCc1scnc1C
InChIInChI=1S/C10H14BrNO3S/c1-7-9(16-6-12-7)3-4-15-5-8(11)10(13)14-2/h6,8H,3-5H2,1-2H3
InChIKeyURXCMECWTMPDFC-UHFFFAOYSA-N
XLogP1.95
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanoic acid
CID 65444170
bis[2-(4-methyl-1,3-thiazol-5-yl)ethyl] butanedioate
CID 10406736
4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]but-2-enoic acid
CID 76940783
methyl 3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]butanoate
CID 43536087
1-(2-methylpropylamino)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propan-2-ol
CID 60635617
2-[[2-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propyl]amino]-N,N-dimethylacetamide
CID 60901617
1-(2,2-difluoroethylamino)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propan-2-ol
CID 115406578
4-methyl-5-[2-[6-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]hexoxy]ethyl]-1,3-thiazole
CID 11474127
N-ethyl-2-[[2-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propyl]amino]propanamide
CID 61477069
4-[[2-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propyl]amino]butan-2-ol
CID 64911001
O-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]hydroxylamine
CID 11228942
3-[[2-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propyl]amino]-4-methylpentan-1-ol
CID 104891894

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanoate?
The IUPAC name of methyl 2-bromo-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanoate (CID 81091489) is methyl 2-bromo-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanoate?
The canonical SMILES for methyl 2-bromo-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanoate is COC(=O)C(Br)COCCc1scnc1C.
What is the InChIKey of methyl 2-bromo-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanoate?
The InChIKey is URXCMECWTMPDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO3S/c1-7-9(16-6-12-7)3-4-15-5-8(11)10(13)14-2/h6,8H,3-5H2,1-2H3.
What are the key properties of methyl 2-bromo-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanoate?
methyl 2-bromo-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanoate has a molecular weight of 308.20 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanoate is sourced from PubChem (CID 81091489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).