tert-butyl N-[5-[dibutyl(propyl)stannyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-methylcarbamate

C21H37F3N2O2SSn — CID 172842903

IUPACtert-butyl N-[5-[dibutyl(propyl)stannyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-methylcarbamate
SMILESCCCC[Sn](CCC)(CCCC)c1sc(N(C)C(=O)OC(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C10H12F3N2O2S.2C4H9.C3H7.Sn/c1-9(2,3)17-8(16)15(4)7-14-6(5-18-7)10(11,12)13;2*1-3-4-2;1-3-2;/h1-4H3;2*1,3-4H2,2H3;1,3H2,2H3;
InChIKeyXAQPTTJNCCRZDG-UHFFFAOYSA-N
MW557.31 g/mol
LogP7.20
Rot. Bonds10

About tert-butyl N-[5-[dibutyl(propyl)stannyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-methylcarbamate

tert-butyl N-[5-[dibutyl(propyl)stannyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-methylcarbamate (PubChem CID 172842903) has the molecular formula C21H37F3N2O2SSn and a molecular weight of 557.31 g/mol. Its IUPAC name is tert-butyl N-[5-[dibutyl(propyl)stannyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[dibutyl(propyl)stannyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-methylcarbamate
PubChem CID172842903
Molecular FormulaC21H37F3N2O2SSn
Molecular Weight557.31 g/mol
Exact Mass558.15
IUPAC Nametert-butyl N-[5-[dibutyl(propyl)stannyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-methylcarbamate
SMILESCCCC[Sn](CCC)(CCCC)c1sc(N(C)C(=O)OC(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C10H12F3N2O2S.2C4H9.C3H7.Sn/c1-9(2,3)17-8(16)15(4)7-14-6(5-18-7)10(11,12)13;2*1-3-4-2;1-3-2;/h1-4H3;2*1,3-4H2,2H3;1,3H2,2H3;
InChIKeyXAQPTTJNCCRZDG-UHFFFAOYSA-N
XLogP7.20
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.31
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[dibutyl(propyl)stannyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-[dibutyl(propyl)stannyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-methylcarbamate (CID 172842903) is tert-butyl N-[5-[dibutyl(propyl)stannyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[dibutyl(propyl)stannyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-[dibutyl(propyl)stannyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-methylcarbamate is CCCC[Sn](CCC)(CCCC)c1sc(N(C)C(=O)OC(C)(C)C)nc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[5-[dibutyl(propyl)stannyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-methylcarbamate?
The InChIKey is XAQPTTJNCCRZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N2O2S.2C4H9.C3H7.Sn/c1-9(2,3)17-8(16)15(4)7-14-6(5-18-7)10(11,12)13;2*1-3-4-2;1-3-2;/h1-4H3;2*1,3-4H2,2H3;1,3H2,2H3;.
What are the key properties of tert-butyl N-[5-[dibutyl(propyl)stannyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-methylcarbamate?
tert-butyl N-[5-[dibutyl(propyl)stannyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-methylcarbamate has a molecular weight of 557.31 g/mol, XLogP of 7.20, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[dibutyl(propyl)stannyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-N-methylcarbamate is sourced from PubChem (CID 172842903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).