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

C10H15ClN2O2S — CID 178199984

IUPACtert-butyl N-[[2-(chloromethyl)-1,3-thiazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1csc(CCl)n1
InChIInChI=1S/C10H15ClN2O2S/c1-10(2,3)15-9(14)12-5-7-6-16-8(4-11)13-7/h6H,4-5H2,1-3H3,(H,12,14)
InChIKeyHTYATNUBCIGTHR-UHFFFAOYSA-N
MW262.76 g/mol
LogP2.91
Rot. Bonds3

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

tert-butyl N-[[2-(chloromethyl)-1,3-thiazol-4-yl]methyl]carbamate (PubChem CID 178199984) has the molecular formula C10H15ClN2O2S and a molecular weight of 262.76 g/mol. Its IUPAC name is tert-butyl N-[[2-(chloromethyl)-1,3-thiazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(chloromethyl)-1,3-thiazol-4-yl]methyl]carbamate
PubChem CID178199984
Molecular FormulaC10H15ClN2O2S
Molecular Weight262.76 g/mol
Exact Mass262.05
IUPAC Nametert-butyl N-[[2-(chloromethyl)-1,3-thiazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1csc(CCl)n1
InChIInChI=1S/C10H15ClN2O2S/c1-10(2,3)15-9(14)12-5-7-6-16-8(4-11)13-7/h6H,4-5H2,1-3H3,(H,12,14)
InChIKeyHTYATNUBCIGTHR-UHFFFAOYSA-N
XLogP2.91
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.76
LogP ≤ 52.91
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-(chloromethyl)-1,3-thiazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(chloromethyl)-1,3-thiazol-4-yl]methyl]carbamate (CID 178199984) is tert-butyl N-[[2-(chloromethyl)-1,3-thiazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(chloromethyl)-1,3-thiazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(chloromethyl)-1,3-thiazol-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1csc(CCl)n1.
What is the InChIKey of tert-butyl N-[[2-(chloromethyl)-1,3-thiazol-4-yl]methyl]carbamate?
The InChIKey is HTYATNUBCIGTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O2S/c1-10(2,3)15-9(14)12-5-7-6-16-8(4-11)13-7/h6H,4-5H2,1-3H3,(H,12,14).
What are the key properties of tert-butyl N-[[2-(chloromethyl)-1,3-thiazol-4-yl]methyl]carbamate?
tert-butyl N-[[2-(chloromethyl)-1,3-thiazol-4-yl]methyl]carbamate has a molecular weight of 262.76 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(chloromethyl)-1,3-thiazol-4-yl]methyl]carbamate is sourced from PubChem (CID 178199984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).