3-(2,1-benzothiazol-4-ylamino)propane-1,2-diol

C10H12N2O2S — CID 168595032

IUPAC3-(2,1-benzothiazol-4-ylamino)propane-1,2-diol
SMILESOCC(O)CNc1cccc2nscc12
InChIInChI=1S/C10H12N2O2S/c13-5-7(14)4-11-9-2-1-3-10-8(9)6-15-12-10/h1-3,6-7,11,13-14H,4-5H2
InChIKeyIBULYVWNOLHBQJ-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.06
Rot. Bonds4

About 3-(2,1-benzothiazol-4-ylamino)propane-1,2-diol

3-(2,1-benzothiazol-4-ylamino)propane-1,2-diol (PubChem CID 168595032) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 3-(2,1-benzothiazol-4-ylamino)propane-1,2-diol.

Molecular Properties

Compound Name3-(2,1-benzothiazol-4-ylamino)propane-1,2-diol
PubChem CID168595032
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name3-(2,1-benzothiazol-4-ylamino)propane-1,2-diol
SMILESOCC(O)CNc1cccc2nscc12
InChIInChI=1S/C10H12N2O2S/c13-5-7(14)4-11-9-2-1-3-10-8(9)6-15-12-10/h1-3,6-7,11,13-14H,4-5H2
InChIKeyIBULYVWNOLHBQJ-UHFFFAOYSA-N
XLogP1.06
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(naphthalen-1-ylamino)propane-1,2-diol
CID 3017963
3-[(6-hydroxynaphthalen-1-yl)amino]propane-1,2-diol
CID 168593345
(2S)-3-(2,3-dichloroanilino)propane-1,2-diol
CID 61143030
3-(1-benzothiophen-3-ylamino)propane-1,2-diol
CID 115121939
3-(2-pyrimidin-2-ylsulfanylanilino)propane-1,2-diol
CID 168596269
3-(3-bromo-2-methylanilino)propane-1,2-diol
CID 107633538
(2S)-3-(3-chloro-2-fluoroanilino)propane-1,2-diol
CID 61143077
bis(nitric acid);3-(quinolin-4-ylamino)propane-1,2-diol;hydrochloride
CID 160597532
3-[(2-chloroquinolin-8-yl)amino]propane-1,2-diol
CID 168596797
[3-(2,3-dihydroxypropylamino)-2-methylphenyl]boronic acid
CID 168597479
3-(2,3-dihydro-1H-inden-4-ylamino)propane-1,2-diol
CID 168593617
N-[2-(2,3-dihydroxypropylamino)phenyl]acetamide
CID 168596792

Frequently Asked Questions

What is the IUPAC name of 3-(2,1-benzothiazol-4-ylamino)propane-1,2-diol?
The IUPAC name of 3-(2,1-benzothiazol-4-ylamino)propane-1,2-diol (CID 168595032) is 3-(2,1-benzothiazol-4-ylamino)propane-1,2-diol.
What is the SMILES notation for 3-(2,1-benzothiazol-4-ylamino)propane-1,2-diol?
The canonical SMILES for 3-(2,1-benzothiazol-4-ylamino)propane-1,2-diol is OCC(O)CNc1cccc2nscc12.
What is the InChIKey of 3-(2,1-benzothiazol-4-ylamino)propane-1,2-diol?
The InChIKey is IBULYVWNOLHBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c13-5-7(14)4-11-9-2-1-3-10-8(9)6-15-12-10/h1-3,6-7,11,13-14H,4-5H2.
What are the key properties of 3-(2,1-benzothiazol-4-ylamino)propane-1,2-diol?
3-(2,1-benzothiazol-4-ylamino)propane-1,2-diol has a molecular weight of 224.28 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1-benzothiazol-4-ylamino)propane-1,2-diol is sourced from PubChem (CID 168595032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).