tert-butyl N-[4-(2-chloro-1,3-benzothiazol-6-yl)but-3-enyl]carbamate

C16H19ClN2O2S — CID 170490662

IUPACtert-butyl N-[4-(2-chloro-1,3-benzothiazol-6-yl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc2nc(Cl)sc2c1
InChIInChI=1S/C16H19ClN2O2S/c1-16(2,3)21-15(20)18-9-5-4-6-11-7-8-12-13(10-11)22-14(17)19-12/h4,6-8,10H,5,9H2,1-3H3,(H,18,20)
InChIKeyJDBVCMCTBDRJHB-UHFFFAOYSA-N
MW338.86 g/mol
LogP4.88
Rot. Bonds4

About tert-butyl N-[4-(2-chloro-1,3-benzothiazol-6-yl)but-3-enyl]carbamate

tert-butyl N-[4-(2-chloro-1,3-benzothiazol-6-yl)but-3-enyl]carbamate (PubChem CID 170490662) has the molecular formula C16H19ClN2O2S and a molecular weight of 338.86 g/mol. Its IUPAC name is tert-butyl N-[4-(2-chloro-1,3-benzothiazol-6-yl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-chloro-1,3-benzothiazol-6-yl)but-3-enyl]carbamate
PubChem CID170490662
Molecular FormulaC16H19ClN2O2S
Molecular Weight338.86 g/mol
Exact Mass338.09
IUPAC Nametert-butyl N-[4-(2-chloro-1,3-benzothiazol-6-yl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc2nc(Cl)sc2c1
InChIInChI=1S/C16H19ClN2O2S/c1-16(2,3)21-15(20)18-9-5-4-6-11-7-8-12-13(10-11)22-14(17)19-12/h4,6-8,10H,5,9H2,1-3H3,(H,18,20)
InChIKeyJDBVCMCTBDRJHB-UHFFFAOYSA-N
XLogP4.88
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170490014
tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490032
tert-butyl N-[5-[(2-chloro-1,3-benzothiazol-6-yl)oxy]pentyl]carbamate
CID 171844114
2-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490704
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1-benzofuran-2-carboxylic acid
CID 170491246
tert-butyl N-[4-[4-formyl-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491307
tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate
CID 170489959
tert-butyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate
CID 170490180
tert-butyl N-[4-(4-fluoro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170490332
tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170490954
tert-butyl N-[4-(2,6-difluoro-4-pyridinyl)but-3-enyl]carbamate
CID 170491540

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-chloro-1,3-benzothiazol-6-yl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-chloro-1,3-benzothiazol-6-yl)but-3-enyl]carbamate (CID 170490662) is tert-butyl N-[4-(2-chloro-1,3-benzothiazol-6-yl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-chloro-1,3-benzothiazol-6-yl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-chloro-1,3-benzothiazol-6-yl)but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1ccc2nc(Cl)sc2c1.
What is the InChIKey of tert-butyl N-[4-(2-chloro-1,3-benzothiazol-6-yl)but-3-enyl]carbamate?
The InChIKey is JDBVCMCTBDRJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2S/c1-16(2,3)21-15(20)18-9-5-4-6-11-7-8-12-13(10-11)22-14(17)19-12/h4,6-8,10H,5,9H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[4-(2-chloro-1,3-benzothiazol-6-yl)but-3-enyl]carbamate?
tert-butyl N-[4-(2-chloro-1,3-benzothiazol-6-yl)but-3-enyl]carbamate has a molecular weight of 338.86 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-chloro-1,3-benzothiazol-6-yl)but-3-enyl]carbamate is sourced from PubChem (CID 170490662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).