tert-butyl N-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate

C12H21N3O4S2 — CID 137453241

IUPACtert-butyl N-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate
SMILESCOC(C)(C)c1ncc(S(N)(=O)=NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C12H21N3O4S2/c1-11(2,3)19-10(16)15-21(13,17)8-7-14-9(20-8)12(4,5)18-6/h7H,1-6H3,(H2,13,15,16,17)
InChIKeySONGBILXNDEQPE-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.66
Rot. Bonds3

About tert-butyl N-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate (PubChem CID 137453241) has the molecular formula C12H21N3O4S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is tert-butyl N-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate
PubChem CID137453241
Molecular FormulaC12H21N3O4S2
Molecular Weight335.45 g/mol
Exact Mass335.10
IUPAC Nametert-butyl N-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate
SMILESCOC(C)(C)c1ncc(S(N)(=O)=NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C12H21N3O4S2/c1-11(2,3)19-10(16)15-21(13,17)8-7-14-9(20-8)12(4,5)18-6/h7H,1-6H3,(H2,13,15,16,17)
InChIKeySONGBILXNDEQPE-UHFFFAOYSA-N
XLogP2.66
TPSA103.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of tert-butyl N-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate (CID 137453241) is tert-butyl N-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for tert-butyl N-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for tert-butyl N-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate is COC(C)(C)c1ncc(S(N)(=O)=NC(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl N-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is SONGBILXNDEQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S2/c1-11(2,3)19-10(16)15-21(13,17)8-7-14-9(20-8)12(4,5)18-6/h7H,1-6H3,(H2,13,15,16,17).
What are the key properties of tert-butyl N-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate?
tert-butyl N-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 335.45 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 137453241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).