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

C11H17ClN2O4S2 — CID 146450742

IUPACtert-butyl N-[chloro-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=S(=O)(Cl)c1cnc(C(C)(C)O)s1
InChIInChI=1S/C11H17ClN2O4S2/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
InChIKeyPQHDDTDXWVKLBS-UHFFFAOYSA-N
MW340.85 g/mol
LogP3.29
Rot. Bonds2

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

tert-butyl N-[chloro-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate (PubChem CID 146450742) has the molecular formula C11H17ClN2O4S2 and a molecular weight of 340.85 g/mol. Its IUPAC name is tert-butyl N-[chloro-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[chloro-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate
PubChem CID146450742
Molecular FormulaC11H17ClN2O4S2
Molecular Weight340.85 g/mol
Exact Mass340.03
IUPAC Nametert-butyl N-[chloro-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=S(=O)(Cl)c1cnc(C(C)(C)O)s1
InChIInChI=1S/C11H17ClN2O4S2/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
InChIKeyPQHDDTDXWVKLBS-UHFFFAOYSA-N
XLogP3.29
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[chloro-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of tert-butyl N-[chloro-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate (CID 146450742) is tert-butyl N-[chloro-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for tert-butyl N-[chloro-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for tert-butyl N-[chloro-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate is CC(C)(C)OC(=O)N=S(=O)(Cl)c1cnc(C(C)(C)O)s1.
What is the InChIKey of tert-butyl N-[chloro-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is PQHDDTDXWVKLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O4S2/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.
What are the key properties of tert-butyl N-[chloro-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate?
tert-butyl N-[chloro-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 340.85 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[chloro-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 146450742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).