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

C11H19N3O4S2 — CID 142522428

IUPACtert-butyl N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=S(N)(=O)c1cnc(C(C)(C)O)s1
InChIInChI=1S/C11H19N3O4S2/c1-10(2,3)18-9(15)14-20(12,17)7-6-13-8(19-7)11(4,5)16/h6,16H,1-5H3,(H2,12,14,15,17)
InChIKeyJPKKVDODMSTAEN-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.01
Rot. Bonds2

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

tert-butyl N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate (PubChem CID 142522428) has the molecular formula C11H19N3O4S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate
PubChem CID142522428
Molecular FormulaC11H19N3O4S2
Molecular Weight321.42 g/mol
Exact Mass321.08
IUPAC Nametert-butyl N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=S(N)(=O)c1cnc(C(C)(C)O)s1
InChIInChI=1S/C11H19N3O4S2/c1-10(2,3)18-9(15)14-20(12,17)7-6-13-8(19-7)11(4,5)16/h6,16H,1-5H3,(H2,12,14,15,17)
InChIKeyJPKKVDODMSTAEN-UHFFFAOYSA-N
XLogP2.01
TPSA114.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of tert-butyl N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate (CID 142522428) is tert-butyl N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for tert-butyl N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for tert-butyl N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate is CC(C)(C)OC(=O)N=S(N)(=O)c1cnc(C(C)(C)O)s1.
What is the InChIKey of tert-butyl N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is JPKKVDODMSTAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S2/c1-10(2,3)18-9(15)14-20(12,17)7-6-13-8(19-7)11(4,5)16/h6,16H,1-5H3,(H2,12,14,15,17).
What are the key properties of tert-butyl N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate?
tert-butyl N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 321.42 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 142522428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).