3-(1,3-benzothiazol-6-ylamino)propane-1,2-diol

C10H12N2O2S — CID 107804909

IUPAC3-(1,3-benzothiazol-6-ylamino)propane-1,2-diol
SMILESOCC(O)CNc1ccc2ncsc2c1
InChIInChI=1S/C10H12N2O2S/c13-5-8(14)4-11-7-1-2-9-10(3-7)15-6-12-9/h1-3,6,8,11,13-14H,4-5H2
InChIKeyVVFJXAOZVQEFKT-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.06
Rot. Bonds4

About 3-(1,3-benzothiazol-6-ylamino)propane-1,2-diol

3-(1,3-benzothiazol-6-ylamino)propane-1,2-diol (PubChem CID 107804909) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-ylamino)propane-1,2-diol.

Molecular Properties

Compound Name3-(1,3-benzothiazol-6-ylamino)propane-1,2-diol
PubChem CID107804909
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name3-(1,3-benzothiazol-6-ylamino)propane-1,2-diol
SMILESOCC(O)CNc1ccc2ncsc2c1
InChIInChI=1S/C10H12N2O2S/c13-5-8(14)4-11-7-1-2-9-10(3-7)15-6-12-9/h1-3,6,8,11,13-14H,4-5H2
InChIKeyVVFJXAOZVQEFKT-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

1-(1,3-benzothiazol-6-ylamino)-3-pyrazol-1-ylpropan-2-ol
CID 107804842
2-(1,3-benzothiazol-6-ylamino)-1-(2,4-difluorophenyl)ethanol
CID 107804707
1-(1,3-benzothiazol-6-ylamino)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 107804841
N-(2-methylpentyl)-1,3-benzothiazol-6-amine
CID 107803861
5-(1,3-benzothiazol-6-ylamino)pentan-1-ol
CID 103868012
4-[(1,3-benzothiazol-6-ylamino)methyl]phenol
CID 103953931
2-amino-N-(1,3-benzothiazol-6-yl)-3-hydroxypropanamide
CID 135386759
N-(3,3-dimethylbutyl)-1,3-benzothiazol-6-amine
CID 107803721
N-methoxy-1,3-benzothiazol-6-amine
CID 90120001
3-[(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)amino]propane-1,2-diol
CID 168595171
N-(1H-imidazol-2-ylmethyl)-1,3-benzothiazol-6-amine
CID 115744020
N-[(4-methylphenyl)methyl]-1,3-benzothiazol-6-amine
CID 103818874

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-6-ylamino)propane-1,2-diol?
The IUPAC name of 3-(1,3-benzothiazol-6-ylamino)propane-1,2-diol (CID 107804909) is 3-(1,3-benzothiazol-6-ylamino)propane-1,2-diol.
What is the SMILES notation for 3-(1,3-benzothiazol-6-ylamino)propane-1,2-diol?
The canonical SMILES for 3-(1,3-benzothiazol-6-ylamino)propane-1,2-diol is OCC(O)CNc1ccc2ncsc2c1.
What is the InChIKey of 3-(1,3-benzothiazol-6-ylamino)propane-1,2-diol?
The InChIKey is VVFJXAOZVQEFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c13-5-8(14)4-11-7-1-2-9-10(3-7)15-6-12-9/h1-3,6,8,11,13-14H,4-5H2.
What are the key properties of 3-(1,3-benzothiazol-6-ylamino)propane-1,2-diol?
3-(1,3-benzothiazol-6-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-(1,3-benzothiazol-6-ylamino)propane-1,2-diol is sourced from PubChem (CID 107804909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).