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

C9H13BrN2O2S — CID 25219566

IUPACtert-butyl N-[4-(bromomethyl)-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(CBr)cs1
InChIInChI=1S/C9H13BrN2O2S/c1-9(2,3)14-8(13)12-7-11-6(4-10)5-15-7/h5H,4H2,1-3H3,(H,11,12,13)
InChIKeyKBGNMMALBRNKSH-UHFFFAOYSA-N
MW293.19 g/mol
LogP3.38
Rot. Bonds2

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

tert-butyl N-[4-(bromomethyl)-1,3-thiazol-2-yl]carbamate (PubChem CID 25219566) has the molecular formula C9H13BrN2O2S and a molecular weight of 293.19 g/mol. Its IUPAC name is tert-butyl N-[4-(bromomethyl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(bromomethyl)-1,3-thiazol-2-yl]carbamate
PubChem CID25219566
Molecular FormulaC9H13BrN2O2S
Molecular Weight293.19 g/mol
Exact Mass291.99
IUPAC Nametert-butyl N-[4-(bromomethyl)-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(CBr)cs1
InChIInChI=1S/C9H13BrN2O2S/c1-9(2,3)14-8(13)12-7-11-6(4-10)5-15-7/h5H,4H2,1-3H3,(H,11,12,13)
InChIKeyKBGNMMALBRNKSH-UHFFFAOYSA-N
XLogP3.38
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-(bromomethyl)-1,3-thiazol-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(bromomethyl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(bromomethyl)-1,3-thiazol-2-yl]carbamate (CID 25219566) is tert-butyl N-[4-(bromomethyl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(bromomethyl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(bromomethyl)-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(CBr)cs1.
What is the InChIKey of tert-butyl N-[4-(bromomethyl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is KBGNMMALBRNKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2S/c1-9(2,3)14-8(13)12-7-11-6(4-10)5-15-7/h5H,4H2,1-3H3,(H,11,12,13).
What are the key properties of tert-butyl N-[4-(bromomethyl)-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-(bromomethyl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 293.19 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(bromomethyl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 25219566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).