tert-butyl N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]carbamate

C11H17ClN2O2S — CID 170912366

IUPACtert-butyl N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nc(CCl)cs1
InChIInChI=1S/C11H17ClN2O2S/c1-11(2,3)16-10(15)13-5-4-9-14-8(6-12)7-17-9/h7H,4-6H2,1-3H3,(H,13,15)
InChIKeyZDLYMHZSSFKSFK-UHFFFAOYSA-N
MW276.79 g/mol
LogP2.95
Rot. Bonds4

About tert-butyl N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]carbamate

tert-butyl N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]carbamate (PubChem CID 170912366) has the molecular formula C11H17ClN2O2S and a molecular weight of 276.79 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]carbamate
PubChem CID170912366
Molecular FormulaC11H17ClN2O2S
Molecular Weight276.79 g/mol
Exact Mass276.07
IUPAC Nametert-butyl N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nc(CCl)cs1
InChIInChI=1S/C11H17ClN2O2S/c1-11(2,3)16-10(15)13-5-4-9-14-8(6-12)7-17-9/h7H,4-6H2,1-3H3,(H,13,15)
InChIKeyZDLYMHZSSFKSFK-UHFFFAOYSA-N
XLogP2.95
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]carbamate (CID 170912366) is tert-butyl N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1nc(CCl)cs1.
What is the InChIKey of tert-butyl N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]carbamate?
The InChIKey is ZDLYMHZSSFKSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O2S/c1-11(2,3)16-10(15)13-5-4-9-14-8(6-12)7-17-9/h7H,4-6H2,1-3H3,(H,13,15).
What are the key properties of tert-butyl N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]carbamate?
tert-butyl N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]carbamate has a molecular weight of 276.79 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 170912366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).