tert-butyl N-[5-bromo-4-(bromomethyl)-1,3-thiazol-2-yl]carbamate

C9H12Br2N2O2S — CID 139291441

IUPACtert-butyl N-[5-bromo-4-(bromomethyl)-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(CBr)c(Br)s1
InChIInChI=1S/C9H12Br2N2O2S/c1-9(2,3)15-8(14)13-7-12-5(4-10)6(11)16-7/h4H2,1-3H3,(H,12,13,14)
InChIKeyCPSKRHWEPRLNPZ-UHFFFAOYSA-N
MW372.08 g/mol
LogP4.15
Rot. Bonds2

About tert-butyl N-[5-bromo-4-(bromomethyl)-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-bromo-4-(bromomethyl)-1,3-thiazol-2-yl]carbamate (PubChem CID 139291441) has the molecular formula C9H12Br2N2O2S and a molecular weight of 372.08 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-4-(bromomethyl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-bromo-4-(bromomethyl)-1,3-thiazol-2-yl]carbamate
PubChem CID139291441
Molecular FormulaC9H12Br2N2O2S
Molecular Weight372.08 g/mol
Exact Mass369.90
IUPAC Nametert-butyl N-[5-bromo-4-(bromomethyl)-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(CBr)c(Br)s1
InChIInChI=1S/C9H12Br2N2O2S/c1-9(2,3)15-8(14)13-7-12-5(4-10)6(11)16-7/h4H2,1-3H3,(H,12,13,14)
InChIKeyCPSKRHWEPRLNPZ-UHFFFAOYSA-N
XLogP4.15
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.08
LogP ≤ 54.15
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-[5-bromo-4-(bromomethyl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-bromo-4-(bromomethyl)-1,3-thiazol-2-yl]carbamate (CID 139291441) is tert-butyl N-[5-bromo-4-(bromomethyl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-bromo-4-(bromomethyl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-bromo-4-(bromomethyl)-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(CBr)c(Br)s1.
What is the InChIKey of tert-butyl N-[5-bromo-4-(bromomethyl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is CPSKRHWEPRLNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Br2N2O2S/c1-9(2,3)15-8(14)13-7-12-5(4-10)6(11)16-7/h4H2,1-3H3,(H,12,13,14).
What are the key properties of tert-butyl N-[5-bromo-4-(bromomethyl)-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-bromo-4-(bromomethyl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 372.08 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-bromo-4-(bromomethyl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 139291441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).