tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]carbamate

C9H13ClN2O2S — CID 71758090

IUPACtert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnc(Cl)s1
InChIInChI=1S/C9H13ClN2O2S/c1-9(2,3)14-8(13)12-5-6-4-11-7(10)15-6/h4H,5H2,1-3H3,(H,12,13)
InChIKeyWFLJOXKLVNYGCK-UHFFFAOYSA-N
MW248.73 g/mol
LogP2.82
Rot. Bonds2

About tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]carbamate

tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]carbamate (PubChem CID 71758090) has the molecular formula C9H13ClN2O2S and a molecular weight of 248.73 g/mol. Its IUPAC name is tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]carbamate
PubChem CID71758090
Molecular FormulaC9H13ClN2O2S
Molecular Weight248.73 g/mol
Exact Mass248.04
IUPAC Nametert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnc(Cl)s1
InChIInChI=1S/C9H13ClN2O2S/c1-9(2,3)14-8(13)12-5-6-4-11-7(10)15-6/h4H,5H2,1-3H3,(H,12,13)
InChIKeyWFLJOXKLVNYGCK-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-((2-Chloro-5-thiazolyl)methyl)-N'-methylurea
CID 71372718
tert-butyl N-[(5-cyano-1,3-thiazol-2-yl)methyl]carbamate
CID 54564119
Tert-butyl ((2-bromothiazol-5-YL)methyl)carbamate
CID 74788497
tert-Butyl ((5-(aminomethyl)thiazol-2-yl)methyl)carbamate
CID 83671480
tert-butyl N-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 178936672
N-[(2-chloro-1,3-thiazol-5-yl)methyl]acetamide
CID 70658762
2,2,2-trifluoroethyl N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamate
CID 61382492
2,2,2-trifluoroethyl N-(1,3-thiazol-5-ylmethyl)carbamate
CID 104599360
tert-butyl N-[3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 104953981
tert-butyl N-[2,2-difluoro-3-(1,3-thiazol-5-ylmethylamino)propyl]carbamate
CID 104953985
tert-butyl N-[2,2-difluoro-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propyl]carbamate
CID 104954004
tert-Butyl ((2-(trifluoromethyl)thiazol-5-yl)methyl)carbamate
CID 133061414

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]carbamate (CID 71758090) is tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1cnc(Cl)s1.
What is the InChIKey of tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]carbamate?
The InChIKey is WFLJOXKLVNYGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2S/c1-9(2,3)14-8(13)12-5-6-4-11-7(10)15-6/h4H,5H2,1-3H3,(H,12,13).
What are the key properties of tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]carbamate?
tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]carbamate has a molecular weight of 248.73 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]carbamate is sourced from PubChem (CID 71758090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).