3-(1,3-benzothiazol-2-yl)-2-hydroxypropanal

C10H9NO2S — CID 79819003

IUPAC3-(1,3-benzothiazol-2-yl)-2-hydroxypropanal
SMILESO=CC(O)Cc1nc2ccccc2s1
InChIInChI=1S/C10H9NO2S/c12-6-7(13)5-10-11-8-3-1-2-4-9(8)14-10/h1-4,6-7,13H,5H2
InChIKeyJVRRXJORKFOEJX-UHFFFAOYSA-N
MW207.25 g/mol
LogP1.40
Rot. Bonds3

About 3-(1,3-benzothiazol-2-yl)-2-hydroxypropanal

3-(1,3-benzothiazol-2-yl)-2-hydroxypropanal (PubChem CID 79819003) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-2-hydroxypropanal.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-2-hydroxypropanal
PubChem CID79819003
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name3-(1,3-benzothiazol-2-yl)-2-hydroxypropanal
SMILESO=CC(O)Cc1nc2ccccc2s1
InChIInChI=1S/C10H9NO2S/c12-6-7(13)5-10-11-8-3-1-2-4-9(8)14-10/h1-4,6-7,13H,5H2
InChIKeyJVRRXJORKFOEJX-UHFFFAOYSA-N
XLogP1.40
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yl)-1-phenylethanol
CID 15556945
1-(1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 11806254
3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol
CID 103459476
3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid
CID 79819155
(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
CID 155669952
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
3-(1,3-benzothiazol-2-yl)-2-phenylpropan-1-ol
CID 104632377
4-(1,3-benzothiazol-2-yl)but-2-enoic acid
CID 79819074
2-(1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)ethanol
CID 66461877
2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid
CID 79819156
2-(2-chloropentyl)-1,3-benzothiazole
CID 63203228
1-(1,3-benzothiazol-2-yl)-3-(2-methoxyethylamino)propan-2-ol
CID 79818238

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-hydroxypropanal?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-hydroxypropanal (CID 79819003) is 3-(1,3-benzothiazol-2-yl)-2-hydroxypropanal.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-2-hydroxypropanal?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-2-hydroxypropanal is O=CC(O)Cc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-2-hydroxypropanal?
The InChIKey is JVRRXJORKFOEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c12-6-7(13)5-10-11-8-3-1-2-4-9(8)14-10/h1-4,6-7,13H,5H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-2-hydroxypropanal?
3-(1,3-benzothiazol-2-yl)-2-hydroxypropanal has a molecular weight of 207.25 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-2-hydroxypropanal is sourced from PubChem (CID 79819003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).