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

C9H12BrNO3S — CID 138673788

IUPACmethyl 2-(2-bromo-1,3-thiazol-4-yl)-2-propan-2-yloxyacetate
SMILESCOC(=O)C(OC(C)C)c1csc(Br)n1
InChIInChI=1S/C9H12BrNO3S/c1-5(2)14-7(8(12)13-3)6-4-15-9(10)11-6/h4-5,7H,1-3H3
InChIKeyJWJNTXDNSGKGIV-UHFFFAOYSA-N
MW294.17 g/mol
LogP2.54
Rot. Bonds4

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

methyl 2-(2-bromo-1,3-thiazol-4-yl)-2-propan-2-yloxyacetate (PubChem CID 138673788) has the molecular formula C9H12BrNO3S and a molecular weight of 294.17 g/mol. Its IUPAC name is methyl 2-(2-bromo-1,3-thiazol-4-yl)-2-propan-2-yloxyacetate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-1,3-thiazol-4-yl)-2-propan-2-yloxyacetate
PubChem CID138673788
Molecular FormulaC9H12BrNO3S
Molecular Weight294.17 g/mol
Exact Mass292.97
IUPAC Namemethyl 2-(2-bromo-1,3-thiazol-4-yl)-2-propan-2-yloxyacetate
SMILESCOC(=O)C(OC(C)C)c1csc(Br)n1
InChIInChI=1S/C9H12BrNO3S/c1-5(2)14-7(8(12)13-3)6-4-15-9(10)11-6/h4-5,7H,1-3H3
InChIKeyJWJNTXDNSGKGIV-UHFFFAOYSA-N
XLogP2.54
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-1,3-thiazol-4-yl)-2-propan-2-yloxyacetate?
The IUPAC name of methyl 2-(2-bromo-1,3-thiazol-4-yl)-2-propan-2-yloxyacetate (CID 138673788) is methyl 2-(2-bromo-1,3-thiazol-4-yl)-2-propan-2-yloxyacetate.
What is the SMILES notation for methyl 2-(2-bromo-1,3-thiazol-4-yl)-2-propan-2-yloxyacetate?
The canonical SMILES for methyl 2-(2-bromo-1,3-thiazol-4-yl)-2-propan-2-yloxyacetate is COC(=O)C(OC(C)C)c1csc(Br)n1.
What is the InChIKey of methyl 2-(2-bromo-1,3-thiazol-4-yl)-2-propan-2-yloxyacetate?
The InChIKey is JWJNTXDNSGKGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO3S/c1-5(2)14-7(8(12)13-3)6-4-15-9(10)11-6/h4-5,7H,1-3H3.
What are the key properties of methyl 2-(2-bromo-1,3-thiazol-4-yl)-2-propan-2-yloxyacetate?
methyl 2-(2-bromo-1,3-thiazol-4-yl)-2-propan-2-yloxyacetate has a molecular weight of 294.17 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-1,3-thiazol-4-yl)-2-propan-2-yloxyacetate is sourced from PubChem (CID 138673788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).