2-[(4-amino-1,3-benzothiazol-5-yl)amino]propane-1,3-diol

C10H13N3O2S — CID 65315305

IUPAC2-[(4-amino-1,3-benzothiazol-5-yl)amino]propane-1,3-diol
SMILESNc1c(NC(CO)CO)ccc2scnc12
InChIInChI=1S/C10H13N3O2S/c11-9-7(13-6(3-14)4-15)1-2-8-10(9)12-5-16-8/h1-2,5-6,13-15H,3-4,11H2
InChIKeyCACANRJGIVDHJD-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.64
Rot. Bonds4

About 2-[(4-amino-1,3-benzothiazol-5-yl)amino]propane-1,3-diol

2-[(4-amino-1,3-benzothiazol-5-yl)amino]propane-1,3-diol (PubChem CID 65315305) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-[(4-amino-1,3-benzothiazol-5-yl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(4-amino-1,3-benzothiazol-5-yl)amino]propane-1,3-diol
PubChem CID65315305
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name2-[(4-amino-1,3-benzothiazol-5-yl)amino]propane-1,3-diol
SMILESNc1c(NC(CO)CO)ccc2scnc12
InChIInChI=1S/C10H13N3O2S/c11-9-7(13-6(3-14)4-15)1-2-8-10(9)12-5-16-8/h1-2,5-6,13-15H,3-4,11H2
InChIKeyCACANRJGIVDHJD-UHFFFAOYSA-N
XLogP0.64
TPSA91.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,3-benzothiazol-5-yl)amino]propane-1,3-diol?
The IUPAC name of 2-[(4-amino-1,3-benzothiazol-5-yl)amino]propane-1,3-diol (CID 65315305) is 2-[(4-amino-1,3-benzothiazol-5-yl)amino]propane-1,3-diol.
What is the SMILES notation for 2-[(4-amino-1,3-benzothiazol-5-yl)amino]propane-1,3-diol?
The canonical SMILES for 2-[(4-amino-1,3-benzothiazol-5-yl)amino]propane-1,3-diol is Nc1c(NC(CO)CO)ccc2scnc12.
What is the InChIKey of 2-[(4-amino-1,3-benzothiazol-5-yl)amino]propane-1,3-diol?
The InChIKey is CACANRJGIVDHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c11-9-7(13-6(3-14)4-15)1-2-8-10(9)12-5-16-8/h1-2,5-6,13-15H,3-4,11H2.
What are the key properties of 2-[(4-amino-1,3-benzothiazol-5-yl)amino]propane-1,3-diol?
2-[(4-amino-1,3-benzothiazol-5-yl)amino]propane-1,3-diol has a molecular weight of 239.30 g/mol, XLogP of 0.64, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,3-benzothiazol-5-yl)amino]propane-1,3-diol is sourced from PubChem (CID 65315305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).