methyl 2-tert-butyl-5-propan-2-yl-1,3-thiazole-4-carboxylate

C12H19NO2S — CID 20627943

IUPACmethyl 2-tert-butyl-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(C)(C)C)sc1C(C)C
InChIInChI=1S/C12H19NO2S/c1-7(2)9-8(10(14)15-6)13-11(16-9)12(3,4)5/h7H,1-6H3
InChIKeyJROHIMSCABFMOC-UHFFFAOYSA-N
MW241.36 g/mol
LogP3.35
Rot. Bonds2

About methyl 2-tert-butyl-5-propan-2-yl-1,3-thiazole-4-carboxylate

methyl 2-tert-butyl-5-propan-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 20627943) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is methyl 2-tert-butyl-5-propan-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-tert-butyl-5-propan-2-yl-1,3-thiazole-4-carboxylate
PubChem CID20627943
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Namemethyl 2-tert-butyl-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(C)(C)C)sc1C(C)C
InChIInChI=1S/C12H19NO2S/c1-7(2)9-8(10(14)15-6)13-11(16-9)12(3,4)5/h7H,1-6H3
InChIKeyJROHIMSCABFMOC-UHFFFAOYSA-N
XLogP3.35
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-tert-butyl-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-tert-butyl-5-propan-2-yl-1,3-thiazole-4-carboxylate (CID 20627943) is methyl 2-tert-butyl-5-propan-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-tert-butyl-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-tert-butyl-5-propan-2-yl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(C(C)(C)C)sc1C(C)C.
What is the InChIKey of methyl 2-tert-butyl-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is JROHIMSCABFMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-7(2)9-8(10(14)15-6)13-11(16-9)12(3,4)5/h7H,1-6H3.
What are the key properties of methyl 2-tert-butyl-5-propan-2-yl-1,3-thiazole-4-carboxylate?
methyl 2-tert-butyl-5-propan-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 241.36 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tert-butyl-5-propan-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 20627943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).