tert-butyl N-[chloro(1,3-thiazol-2-yl)methyl]carbamate

C9H13ClN2O2S — CID 19788479

IUPACtert-butyl N-[chloro(1,3-thiazol-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cl)c1nccs1
InChIInChI=1S/C9H13ClN2O2S/c1-9(2,3)14-8(13)12-6(10)7-11-4-5-15-7/h4-6H,1-3H3,(H,12,13)
InChIKeyZZTBEPXHKIVBMK-UHFFFAOYSA-N
MW248.73 g/mol
LogP2.91
Rot. Bonds2

About tert-butyl N-[chloro(1,3-thiazol-2-yl)methyl]carbamate

tert-butyl N-[chloro(1,3-thiazol-2-yl)methyl]carbamate (PubChem CID 19788479) has the molecular formula C9H13ClN2O2S and a molecular weight of 248.73 g/mol. Its IUPAC name is tert-butyl N-[chloro(1,3-thiazol-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[chloro(1,3-thiazol-2-yl)methyl]carbamate
PubChem CID19788479
Molecular FormulaC9H13ClN2O2S
Molecular Weight248.73 g/mol
Exact Mass248.04
IUPAC Nametert-butyl N-[chloro(1,3-thiazol-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cl)c1nccs1
InChIInChI=1S/C9H13ClN2O2S/c1-9(2,3)14-8(13)12-6(10)7-11-4-5-15-7/h4-6H,1-3H3,(H,12,13)
InChIKeyZZTBEPXHKIVBMK-UHFFFAOYSA-N
XLogP2.91
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[chloro(1,3-thiazol-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[chloro(1,3-thiazol-2-yl)methyl]carbamate (CID 19788479) is tert-butyl N-[chloro(1,3-thiazol-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[chloro(1,3-thiazol-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[chloro(1,3-thiazol-2-yl)methyl]carbamate is CC(C)(C)OC(=O)NC(Cl)c1nccs1.
What is the InChIKey of tert-butyl N-[chloro(1,3-thiazol-2-yl)methyl]carbamate?
The InChIKey is ZZTBEPXHKIVBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2S/c1-9(2,3)14-8(13)12-6(10)7-11-4-5-15-7/h4-6H,1-3H3,(H,12,13).
What are the key properties of tert-butyl N-[chloro(1,3-thiazol-2-yl)methyl]carbamate?
tert-butyl N-[chloro(1,3-thiazol-2-yl)methyl]carbamate has a molecular weight of 248.73 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[chloro(1,3-thiazol-2-yl)methyl]carbamate is sourced from PubChem (CID 19788479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).