tert-butyl 1,3-thiazole-2-carboxylate;1,3-thiazole

C11H14N2O2S2 — CID 118468665

IUPACtert-butyl 1,3-thiazole-2-carboxylate;1,3-thiazole
SMILESCC(C)(C)OC(=O)c1nccs1.c1cscn1
InChIInChI=1S/C8H11NO2S.C3H3NS/c1-8(2,3)11-7(10)6-9-4-5-12-6;1-2-5-3-4-1/h4-5H,1-3H3;1-3H
InChIKeyPYKUIMZINHNPSN-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.24
Rot. Bonds1

About tert-butyl 1,3-thiazole-2-carboxylate;1,3-thiazole

tert-butyl 1,3-thiazole-2-carboxylate;1,3-thiazole (PubChem CID 118468665) has the molecular formula C11H14N2O2S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is tert-butyl 1,3-thiazole-2-carboxylate;1,3-thiazole.

Molecular Properties

Compound Nametert-butyl 1,3-thiazole-2-carboxylate;1,3-thiazole
PubChem CID118468665
Molecular FormulaC11H14N2O2S2
Molecular Weight270.38 g/mol
Exact Mass270.05
IUPAC Nametert-butyl 1,3-thiazole-2-carboxylate;1,3-thiazole
SMILESCC(C)(C)OC(=O)c1nccs1.c1cscn1
InChIInChI=1S/C8H11NO2S.C3H3NS/c1-8(2,3)11-7(10)6-9-4-5-12-6;1-2-5-3-4-1/h4-5H,1-3H3;1-3H
InChIKeyPYKUIMZINHNPSN-UHFFFAOYSA-N
XLogP3.24
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,3-thiazole-2-carboxylate;1,3-thiazole?
The IUPAC name of tert-butyl 1,3-thiazole-2-carboxylate;1,3-thiazole (CID 118468665) is tert-butyl 1,3-thiazole-2-carboxylate;1,3-thiazole.
What is the SMILES notation for tert-butyl 1,3-thiazole-2-carboxylate;1,3-thiazole?
The canonical SMILES for tert-butyl 1,3-thiazole-2-carboxylate;1,3-thiazole is CC(C)(C)OC(=O)c1nccs1.c1cscn1.
What is the InChIKey of tert-butyl 1,3-thiazole-2-carboxylate;1,3-thiazole?
The InChIKey is PYKUIMZINHNPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S.C3H3NS/c1-8(2,3)11-7(10)6-9-4-5-12-6;1-2-5-3-4-1/h4-5H,1-3H3;1-3H.
What are the key properties of tert-butyl 1,3-thiazole-2-carboxylate;1,3-thiazole?
tert-butyl 1,3-thiazole-2-carboxylate;1,3-thiazole has a molecular weight of 270.38 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,3-thiazole-2-carboxylate;1,3-thiazole is sourced from PubChem (CID 118468665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).