7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-olate

C9H9N2O2S- — CID 143732285

IUPAC7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-olate
SMILESNCCc1ccc([O-])c2[nH]c(=O)sc12
InChIInChI=1S/C9H10N2O2S/c10-4-3-5-1-2-6(12)7-8(5)14-9(13)11-7/h1-2,12H,3-4,10H2,(H,11,13)/p-1
InChIKeyYPLJLRNXOFWVTL-UHFFFAOYSA-M
MW209.25 g/mol
LogP0.16
Rot. Bonds2

About 7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-olate

7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-olate (PubChem CID 143732285) has the molecular formula C9H9N2O2S- and a molecular weight of 209.25 g/mol. Its IUPAC name is 7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-olate.

Molecular Properties

Compound Name7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-olate
PubChem CID143732285
Molecular FormulaC9H9N2O2S-
Molecular Weight209.25 g/mol
Exact Mass209.04
IUPAC Name7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-olate
SMILESNCCc1ccc([O-])c2[nH]c(=O)sc12
InChIInChI=1S/C9H10N2O2S/c10-4-3-5-1-2-6(12)7-8(5)14-9(13)11-7/h1-2,12H,3-4,10H2,(H,11,13)/p-1
InChIKeyYPLJLRNXOFWVTL-UHFFFAOYSA-M
XLogP0.16
TPSA81.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-(2-aminoethyl)-4-hydroxy-3H-1,3-benzothiazol-2-one;hydrofluoride
CID 142718191
2-aminoethyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]carbamic acid
CID 67547103
4-(2-aminoethyl)-5-bromo-3H-1,3-thiazol-2-one
CID 83891010
5-(2-aminoethyl)-4-phenyl-3H-1,3-thiazol-2-one
CID 81455355
7-chloro-4-methyl-3H-1,3-benzothiazol-2-one
CID 20511513
7-[(1R)-2-[2-[3-(2-aminoethyl)phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 71168725
5-(2-aminoethyl)-6-methoxy-1H-pyrimidin-2-one
CID 83873868
4-[2-[4-(aminomethyl)phenyl]ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide
CID 174584038
2-amino-N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-N-(2-phenylethyl)hexanamide;hydrochloride
CID 67656978
4-[2-(4-chlorophenyl)ethylamino]-N-(2,4-dimethylpentan-3-yl)-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]butanamide
CID 67319122
4-(2-aminoethyl)-7-hydroxy-1,2-dihydroindazol-3-one;hydrobromide
CID 131716579
4-(2-aminoethyl)-3H-1,3-thiazol-2-one;hydrochloride
CID 75494244

Frequently Asked Questions

What is the IUPAC name of 7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-olate?
The IUPAC name of 7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-olate (CID 143732285) is 7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-olate.
What is the SMILES notation for 7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-olate?
The canonical SMILES for 7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-olate is NCCc1ccc([O-])c2[nH]c(=O)sc12.
What is the InChIKey of 7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-olate?
The InChIKey is YPLJLRNXOFWVTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10N2O2S/c10-4-3-5-1-2-6(12)7-8(5)14-9(13)11-7/h1-2,12H,3-4,10H2,(H,11,13)/p-1.
What are the key properties of 7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-olate?
7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-olate has a molecular weight of 209.25 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminoethyl)-2-oxo-3H-1,3-benzothiazol-4-olate is sourced from PubChem (CID 143732285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).