methyl 2-(2-tert-butyl-1,3-thiazol-4-yl)butanoate

C12H19NO2S — CID 116891437

IUPACmethyl 2-(2-tert-butyl-1,3-thiazol-4-yl)butanoate
SMILESCCC(C(=O)OC)c1csc(C(C)(C)C)n1
InChIInChI=1S/C12H19NO2S/c1-6-8(10(14)15-5)9-7-16-11(13-9)12(2,3)4/h7-8H,6H2,1-5H3
InChIKeyLRBLKTJWABXPOD-UHFFFAOYSA-N
MW241.36 g/mol
LogP3.11
Rot. Bonds3

About methyl 2-(2-tert-butyl-1,3-thiazol-4-yl)butanoate

methyl 2-(2-tert-butyl-1,3-thiazol-4-yl)butanoate (PubChem CID 116891437) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is methyl 2-(2-tert-butyl-1,3-thiazol-4-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(2-tert-butyl-1,3-thiazol-4-yl)butanoate
PubChem CID116891437
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Namemethyl 2-(2-tert-butyl-1,3-thiazol-4-yl)butanoate
SMILESCCC(C(=O)OC)c1csc(C(C)(C)C)n1
InChIInChI=1S/C12H19NO2S/c1-6-8(10(14)15-5)9-7-16-11(13-9)12(2,3)4/h7-8H,6H2,1-5H3
InChIKeyLRBLKTJWABXPOD-UHFFFAOYSA-N
XLogP3.11
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-tert-butyl-1,3-thiazol-4-yl)butanoate?
The IUPAC name of methyl 2-(2-tert-butyl-1,3-thiazol-4-yl)butanoate (CID 116891437) is methyl 2-(2-tert-butyl-1,3-thiazol-4-yl)butanoate.
What is the SMILES notation for methyl 2-(2-tert-butyl-1,3-thiazol-4-yl)butanoate?
The canonical SMILES for methyl 2-(2-tert-butyl-1,3-thiazol-4-yl)butanoate is CCC(C(=O)OC)c1csc(C(C)(C)C)n1.
What is the InChIKey of methyl 2-(2-tert-butyl-1,3-thiazol-4-yl)butanoate?
The InChIKey is LRBLKTJWABXPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-6-8(10(14)15-5)9-7-16-11(13-9)12(2,3)4/h7-8H,6H2,1-5H3.
What are the key properties of methyl 2-(2-tert-butyl-1,3-thiazol-4-yl)butanoate?
methyl 2-(2-tert-butyl-1,3-thiazol-4-yl)butanoate has a molecular weight of 241.36 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-tert-butyl-1,3-thiazol-4-yl)butanoate is sourced from PubChem (CID 116891437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).