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

C12H21N3O4S2 — CID 137453251

IUPACtert-butyl N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(methylamino)-oxo-λ6-sulfanylidene]carbamate
SMILESCNS(=O)(=NC(=O)OC(C)(C)C)c1cnc(C(C)(C)O)s1
InChIInChI=1S/C12H21N3O4S2/c1-11(2,3)19-10(16)15-21(18,13-6)8-7-14-9(20-8)12(4,5)17/h7,17H,1-6H3,(H,13,15,16,18)
InChIKeyBCNVXCNJRUUFPF-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.27
Rot. Bonds3

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

tert-butyl N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(methylamino)-oxo-λ6-sulfanylidene]carbamate (PubChem CID 137453251) has the molecular formula C12H21N3O4S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is tert-butyl N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(methylamino)-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(methylamino)-oxo-λ6-sulfanylidene]carbamate
PubChem CID137453251
Molecular FormulaC12H21N3O4S2
Molecular Weight335.45 g/mol
Exact Mass335.10
IUPAC Nametert-butyl N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(methylamino)-oxo-λ6-sulfanylidene]carbamate
SMILESCNS(=O)(=NC(=O)OC(C)(C)C)c1cnc(C(C)(C)O)s1
InChIInChI=1S/C12H21N3O4S2/c1-11(2,3)19-10(16)15-21(18,13-6)8-7-14-9(20-8)12(4,5)17/h7,17H,1-6H3,(H,13,15,16,18)
InChIKeyBCNVXCNJRUUFPF-UHFFFAOYSA-N
XLogP2.27
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(methylamino)-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of tert-butyl N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(methylamino)-oxo-λ6-sulfanylidene]carbamate (CID 137453251) is tert-butyl N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(methylamino)-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(methylamino)-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for tert-butyl N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(methylamino)-oxo-λ6-sulfanylidene]carbamate is CNS(=O)(=NC(=O)OC(C)(C)C)c1cnc(C(C)(C)O)s1.
What is the InChIKey of tert-butyl N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(methylamino)-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is BCNVXCNJRUUFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S2/c1-11(2,3)19-10(16)15-21(18,13-6)8-7-14-9(20-8)12(4,5)17/h7,17H,1-6H3,(H,13,15,16,18).
What are the key properties of tert-butyl N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(methylamino)-oxo-λ6-sulfanylidene]carbamate?
tert-butyl N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(methylamino)-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 335.45 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-(methylamino)-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 137453251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).