methyl 3-(4-bromo-1,3-thiazol-2-yl)propanoate

C7H8BrNO2S — CID 167505589

IUPACmethyl 3-(4-bromo-1,3-thiazol-2-yl)propanoate
SMILESCOC(=O)CCc1nc(Br)cs1
InChIInChI=1S/C7H8BrNO2S/c1-11-7(10)3-2-6-9-5(8)4-12-6/h4H,2-3H2,1H3
InChIKeyAUNIQAWHZCADJO-UHFFFAOYSA-N
MW250.12 g/mol
LogP2.01
Rot. Bonds3

About methyl 3-(4-bromo-1,3-thiazol-2-yl)propanoate

methyl 3-(4-bromo-1,3-thiazol-2-yl)propanoate (PubChem CID 167505589) has the molecular formula C7H8BrNO2S and a molecular weight of 250.12 g/mol. Its IUPAC name is methyl 3-(4-bromo-1,3-thiazol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-1,3-thiazol-2-yl)propanoate
PubChem CID167505589
Molecular FormulaC7H8BrNO2S
Molecular Weight250.12 g/mol
Exact Mass248.95
IUPAC Namemethyl 3-(4-bromo-1,3-thiazol-2-yl)propanoate
SMILESCOC(=O)CCc1nc(Br)cs1
InChIInChI=1S/C7H8BrNO2S/c1-11-7(10)3-2-6-9-5(8)4-12-6/h4H,2-3H2,1H3
InChIKeyAUNIQAWHZCADJO-UHFFFAOYSA-N
XLogP2.01
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Bromo-1,3-thiazol-2-yl)propanoic acid
CID 83692808
Ethyl 2-(4-Bromothiazol-2-yl)acetate
CID 169746459
Methyl 2-(4-bromothiazol-2-yl)-2,2-difluoroacetate
CID 90134813
5-(4-Bromo-1,3-thiazol-2-yl)pentyl acetate
CID 135083867
(3S)-3-(4-bromo-1,3-thiazol-2-yl)butanal
CID 102346641
Tert-butyl 2-(4-bromo-1,3-thiazol-2-yl)acetate
CID 158151462
(2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoic acid
CID 161600220
methyl (2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoate
CID 164959069
methyl (2S)-2-amino-3-(4-bromo-1,3-thiazol-2-yl)propanoate
CID 167483955
Ethyl 2-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoate
CID 175925895
Methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoate
CID 79399444
Methyl 3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]butanoate
CID 79399840

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-1,3-thiazol-2-yl)propanoate?
The IUPAC name of methyl 3-(4-bromo-1,3-thiazol-2-yl)propanoate (CID 167505589) is methyl 3-(4-bromo-1,3-thiazol-2-yl)propanoate.
What is the SMILES notation for methyl 3-(4-bromo-1,3-thiazol-2-yl)propanoate?
The canonical SMILES for methyl 3-(4-bromo-1,3-thiazol-2-yl)propanoate is COC(=O)CCc1nc(Br)cs1.
What is the InChIKey of methyl 3-(4-bromo-1,3-thiazol-2-yl)propanoate?
The InChIKey is AUNIQAWHZCADJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2S/c1-11-7(10)3-2-6-9-5(8)4-12-6/h4H,2-3H2,1H3.
What are the key properties of methyl 3-(4-bromo-1,3-thiazol-2-yl)propanoate?
methyl 3-(4-bromo-1,3-thiazol-2-yl)propanoate has a molecular weight of 250.12 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-1,3-thiazol-2-yl)propanoate is sourced from PubChem (CID 167505589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).