2-ethylhexyl N-(6-chloro-1,3-benzothiazol-2-yl)carbamate

C16H21ClN2O2S — CID 108739106

IUPAC2-ethylhexyl N-(6-chloro-1,3-benzothiazol-2-yl)carbamate
SMILESCCCCC(CC)COC(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C16H21ClN2O2S/c1-3-5-6-11(4-2)10-21-16(20)19-15-18-13-8-7-12(17)9-14(13)22-15/h7-9,11H,3-6,10H2,1-2H3,(H,18,19,20)
InChIKeyPMYAVGOEEBXNPY-UHFFFAOYSA-N
MW340.88 g/mol
LogP5.71
Rot. Bonds7

About 2-ethylhexyl N-(6-chloro-1,3-benzothiazol-2-yl)carbamate

2-ethylhexyl N-(6-chloro-1,3-benzothiazol-2-yl)carbamate (PubChem CID 108739106) has the molecular formula C16H21ClN2O2S and a molecular weight of 340.88 g/mol. Its IUPAC name is 2-ethylhexyl N-(6-chloro-1,3-benzothiazol-2-yl)carbamate.

Molecular Properties

Compound Name2-ethylhexyl N-(6-chloro-1,3-benzothiazol-2-yl)carbamate
PubChem CID108739106
Molecular FormulaC16H21ClN2O2S
Molecular Weight340.88 g/mol
Exact Mass340.10
IUPAC Name2-ethylhexyl N-(6-chloro-1,3-benzothiazol-2-yl)carbamate
SMILESCCCCC(CC)COC(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C16H21ClN2O2S/c1-3-5-6-11(4-2)10-21-16(20)19-15-18-13-8-7-12(17)9-14(13)22-15/h7-9,11H,3-6,10H2,1-2H3,(H,18,19,20)
InChIKeyPMYAVGOEEBXNPY-UHFFFAOYSA-N
XLogP5.71
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.88
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)hexanamide
CID 60852925
(2S)-2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)hexanamide
CID 107143831
ethyl (E)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoate
CID 54783242
2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 79790796
butyl N-(6-ethoxy-1,3-benzothiazol-2-yl)carbamate
CID 108747722
2-(butan-2-ylamino)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 60852655
N-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide
CID 18854021
(2S)-2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-4-methylpentanamide
CID 14285781
N-(2-amino-2-sulfanylideneethyl)-N'-(6-chloro-1,3-benzothiazol-2-yl)oxamide
CID 43316191
ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192
ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739191
2-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)hexanamide
CID 4036340

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl N-(6-chloro-1,3-benzothiazol-2-yl)carbamate?
The IUPAC name of 2-ethylhexyl N-(6-chloro-1,3-benzothiazol-2-yl)carbamate (CID 108739106) is 2-ethylhexyl N-(6-chloro-1,3-benzothiazol-2-yl)carbamate.
What is the SMILES notation for 2-ethylhexyl N-(6-chloro-1,3-benzothiazol-2-yl)carbamate?
The canonical SMILES for 2-ethylhexyl N-(6-chloro-1,3-benzothiazol-2-yl)carbamate is CCCCC(CC)COC(=O)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 2-ethylhexyl N-(6-chloro-1,3-benzothiazol-2-yl)carbamate?
The InChIKey is PMYAVGOEEBXNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2S/c1-3-5-6-11(4-2)10-21-16(20)19-15-18-13-8-7-12(17)9-14(13)22-15/h7-9,11H,3-6,10H2,1-2H3,(H,18,19,20).
What are the key properties of 2-ethylhexyl N-(6-chloro-1,3-benzothiazol-2-yl)carbamate?
2-ethylhexyl N-(6-chloro-1,3-benzothiazol-2-yl)carbamate has a molecular weight of 340.88 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl N-(6-chloro-1,3-benzothiazol-2-yl)carbamate is sourced from PubChem (CID 108739106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).