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

C8H10BrNO2S — CID 164959069

IUPACmethyl (2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)Cc1nc(Br)cs1
InChIInChI=1S/C8H10BrNO2S/c1-5(8(11)12-2)3-7-10-6(9)4-13-7/h4-5H,3H2,1-2H3/t5-/m0/s1
InChIKeyCCIZDEKXFKLGRR-YFKPBYRVSA-N
MW264.14 g/mol
LogP2.26
Rot. Bonds3

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

methyl (2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoate (PubChem CID 164959069) has the molecular formula C8H10BrNO2S and a molecular weight of 264.14 g/mol. Its IUPAC name is methyl (2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoate
PubChem CID164959069
Molecular FormulaC8H10BrNO2S
Molecular Weight264.14 g/mol
Exact Mass262.96
IUPAC Namemethyl (2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)Cc1nc(Br)cs1
InChIInChI=1S/C8H10BrNO2S/c1-5(8(11)12-2)3-7-10-6(9)4-13-7/h4-5H,3H2,1-2H3/t5-/m0/s1
InChIKeyCCIZDEKXFKLGRR-YFKPBYRVSA-N
XLogP2.26
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.14
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoate (CID 164959069) is methyl (2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoate is COC(=O)[C@@H](C)Cc1nc(Br)cs1.
What is the InChIKey of methyl (2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoate?
The InChIKey is CCIZDEKXFKLGRR-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H10BrNO2S/c1-5(8(11)12-2)3-7-10-6(9)4-13-7/h4-5H,3H2,1-2H3/t5-/m0/s1.
What are the key properties of methyl (2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoate?
methyl (2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoate has a molecular weight of 264.14 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoate is sourced from PubChem (CID 164959069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).