tert-butyl N-[5-[(2-chloro-1,3-benzothiazol-6-yl)oxy]pentyl]carbamate

C17H23ClN2O3S — CID 171844114

IUPACtert-butyl N-[5-[(2-chloro-1,3-benzothiazol-6-yl)oxy]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCOc1ccc2nc(Cl)sc2c1
InChIInChI=1S/C17H23ClN2O3S/c1-17(2,3)23-16(21)19-9-5-4-6-10-22-12-7-8-13-14(11-12)24-15(18)20-13/h7-8,11H,4-6,9-10H2,1-3H3,(H,19,21)
InChIKeyWLNFOYLNARVKDB-UHFFFAOYSA-N
MW370.90 g/mol
LogP5.02
Rot. Bonds7

About tert-butyl N-[5-[(2-chloro-1,3-benzothiazol-6-yl)oxy]pentyl]carbamate

tert-butyl N-[5-[(2-chloro-1,3-benzothiazol-6-yl)oxy]pentyl]carbamate (PubChem CID 171844114) has the molecular formula C17H23ClN2O3S and a molecular weight of 370.90 g/mol. Its IUPAC name is tert-butyl N-[5-[(2-chloro-1,3-benzothiazol-6-yl)oxy]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2-chloro-1,3-benzothiazol-6-yl)oxy]pentyl]carbamate
PubChem CID171844114
Molecular FormulaC17H23ClN2O3S
Molecular Weight370.90 g/mol
Exact Mass370.11
IUPAC Nametert-butyl N-[5-[(2-chloro-1,3-benzothiazol-6-yl)oxy]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCOc1ccc2nc(Cl)sc2c1
InChIInChI=1S/C17H23ClN2O3S/c1-17(2,3)23-16(21)19-9-5-4-6-10-22-12-7-8-13-14(11-12)24-15(18)20-13/h7-8,11H,4-6,9-10H2,1-3H3,(H,19,21)
InChIKeyWLNFOYLNARVKDB-UHFFFAOYSA-N
XLogP5.02
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.90
LogP ≤ 55.02
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-[2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate
CID 134180800
tert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate
CID 58797688
tert-butyl N-[4-(2-chloro-1,3-benzothiazol-6-yl)but-3-enyl]carbamate
CID 170490662
tert-butyl N-[2-(2-chloroquinolin-6-yl)oxyethyl]carbamate
CID 156619972
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
2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10837058
tert-butyl N-[2-(2-bromoquinazolin-6-yl)oxyethyl]carbamate
CID 86669526
tert-butyl N-[5-[(6-bromo-3-pyridinyl)oxy]pentyl]carbamate
CID 165369012
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid
CID 121440206
tert-butyl 4-[2-[2-[(2-chloro-1,3-benzothiazole-6-carbonyl)amino]ethoxy]ethoxy]butanoate
CID 157247270
tert-butyl N-[(E)-2-[(2-bromo-1,3-benzothiazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 162496719
6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carboxylic acid
CID 165399886

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2-chloro-1,3-benzothiazol-6-yl)oxy]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(2-chloro-1,3-benzothiazol-6-yl)oxy]pentyl]carbamate (CID 171844114) is tert-butyl N-[5-[(2-chloro-1,3-benzothiazol-6-yl)oxy]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(2-chloro-1,3-benzothiazol-6-yl)oxy]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(2-chloro-1,3-benzothiazol-6-yl)oxy]pentyl]carbamate is CC(C)(C)OC(=O)NCCCCCOc1ccc2nc(Cl)sc2c1.
What is the InChIKey of tert-butyl N-[5-[(2-chloro-1,3-benzothiazol-6-yl)oxy]pentyl]carbamate?
The InChIKey is WLNFOYLNARVKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3S/c1-17(2,3)23-16(21)19-9-5-4-6-10-22-12-7-8-13-14(11-12)24-15(18)20-13/h7-8,11H,4-6,9-10H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[5-[(2-chloro-1,3-benzothiazol-6-yl)oxy]pentyl]carbamate?
tert-butyl N-[5-[(2-chloro-1,3-benzothiazol-6-yl)oxy]pentyl]carbamate has a molecular weight of 370.90 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2-chloro-1,3-benzothiazol-6-yl)oxy]pentyl]carbamate is sourced from PubChem (CID 171844114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).