methyl 3-(5-bromo-1,3-thiazol-2-yl)-2,2-dimethylpropanoate

C9H12BrNO2S — CID 121311857

IUPACmethyl 3-(5-bromo-1,3-thiazol-2-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1ncc(Br)s1
InChIInChI=1S/C9H12BrNO2S/c1-9(2,8(12)13-3)4-7-11-5-6(10)14-7/h5H,4H2,1-3H3
InChIKeyLEPOLOLCDSIQRF-UHFFFAOYSA-N
MW278.17 g/mol
LogP2.65
Rot. Bonds3

About methyl 3-(5-bromo-1,3-thiazol-2-yl)-2,2-dimethylpropanoate

methyl 3-(5-bromo-1,3-thiazol-2-yl)-2,2-dimethylpropanoate (PubChem CID 121311857) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is methyl 3-(5-bromo-1,3-thiazol-2-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(5-bromo-1,3-thiazol-2-yl)-2,2-dimethylpropanoate
PubChem CID121311857
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Namemethyl 3-(5-bromo-1,3-thiazol-2-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1ncc(Br)s1
InChIInChI=1S/C9H12BrNO2S/c1-9(2,8(12)13-3)4-7-11-5-6(10)14-7/h5H,4H2,1-3H3
InChIKeyLEPOLOLCDSIQRF-UHFFFAOYSA-N
XLogP2.65
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromo-1,3-thiazol-2-yl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(5-bromo-1,3-thiazol-2-yl)-2,2-dimethylpropanoate (CID 121311857) is methyl 3-(5-bromo-1,3-thiazol-2-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(5-bromo-1,3-thiazol-2-yl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(5-bromo-1,3-thiazol-2-yl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cc1ncc(Br)s1.
What is the InChIKey of methyl 3-(5-bromo-1,3-thiazol-2-yl)-2,2-dimethylpropanoate?
The InChIKey is LEPOLOLCDSIQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-9(2,8(12)13-3)4-7-11-5-6(10)14-7/h5H,4H2,1-3H3.
What are the key properties of methyl 3-(5-bromo-1,3-thiazol-2-yl)-2,2-dimethylpropanoate?
methyl 3-(5-bromo-1,3-thiazol-2-yl)-2,2-dimethylpropanoate has a molecular weight of 278.17 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-bromo-1,3-thiazol-2-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 121311857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).