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

C12H19ClN2O4S2 — CID 137453243

IUPACtert-butyl N-[chloro-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate
SMILESCOC(C)(C)c1ncc(S(=O)(Cl)=NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C12H19ClN2O4S2/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
InChIKeyAXUHQDUNJDTPDR-UHFFFAOYSA-N
MW354.88 g/mol
LogP3.94
Rot. Bonds3

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

tert-butyl N-[chloro-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate (PubChem CID 137453243) has the molecular formula C12H19ClN2O4S2 and a molecular weight of 354.88 g/mol. Its IUPAC name is tert-butyl N-[chloro-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[chloro-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate
PubChem CID137453243
Molecular FormulaC12H19ClN2O4S2
Molecular Weight354.88 g/mol
Exact Mass354.05
IUPAC Nametert-butyl N-[chloro-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate
SMILESCOC(C)(C)c1ncc(S(=O)(Cl)=NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C12H19ClN2O4S2/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
InChIKeyAXUHQDUNJDTPDR-UHFFFAOYSA-N
XLogP3.94
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[chloro-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of tert-butyl N-[chloro-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate (CID 137453243) is tert-butyl N-[chloro-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for tert-butyl N-[chloro-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for tert-butyl N-[chloro-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate is COC(C)(C)c1ncc(S(=O)(Cl)=NC(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl N-[chloro-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is AXUHQDUNJDTPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O4S2/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.
What are the key properties of tert-butyl N-[chloro-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate?
tert-butyl N-[chloro-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 354.88 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[chloro-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 137453243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).