tert-butyl N-[2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate

C14H17ClN2O3S — CID 134180800

IUPACtert-butyl N-[2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc2nc(Cl)sc2c1
InChIInChI=1S/C14H17ClN2O3S/c1-14(2,3)20-13(18)16-6-7-19-9-4-5-10-11(8-9)21-12(15)17-10/h4-5,8H,6-7H2,1-3H3,(H,16,18)
InChIKeyLCEZADUOWBLWFN-UHFFFAOYSA-N
MW328.82 g/mol
LogP3.85
Rot. Bonds4

About tert-butyl N-[2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate

tert-butyl N-[2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate (PubChem CID 134180800) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate
PubChem CID134180800
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Nametert-butyl N-[2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc2nc(Cl)sc2c1
InChIInChI=1S/C14H17ClN2O3S/c1-14(2,3)20-13(18)16-6-7-19-9-4-5-10-11(8-9)21-12(15)17-10/h4-5,8H,6-7H2,1-3H3,(H,16,18)
InChIKeyLCEZADUOWBLWFN-UHFFFAOYSA-N
XLogP3.85
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-[(2-chloro-1,3-benzothiazol-6-yl)oxy]pentyl]carbamate
CID 171844114
tert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate
CID 58797688
tert-butyl N-[2-(2-chloroquinolin-6-yl)oxyethyl]carbamate
CID 156619972
tert-butyl N-[4-(2-chloro-1,3-benzothiazol-6-yl)but-3-enyl]carbamate
CID 170490662
tert-butyl N-[2-(2-bromoquinazolin-6-yl)oxyethyl]carbamate
CID 86669526
2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10837058
tert-butyl N-[2-(4-amino-3-chlorophenoxy)ethyl]carbamate
CID 134180761
methyl (4S)-2-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 58797787
tert-butyl N-[2-[(2-bromo-4-fluoro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate
CID 134180779
tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate
CID 122667217
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
tert-butyl 4-[2-[2-[(2-chloro-1,3-benzothiazole-6-carbonyl)amino]ethoxy]ethoxy]butanoate
CID 157247270

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate (CID 134180800) is tert-butyl N-[2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1ccc2nc(Cl)sc2c1.
What is the InChIKey of tert-butyl N-[2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate?
The InChIKey is LCEZADUOWBLWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c1-14(2,3)20-13(18)16-6-7-19-9-4-5-10-11(8-9)21-12(15)17-10/h4-5,8H,6-7H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate?
tert-butyl N-[2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate has a molecular weight of 328.82 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate is sourced from PubChem (CID 134180800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).