3-(4,5-dihydro-1,3-benzothiazol-2-yl)propanal

C10H11NOS — CID 142003931

IUPAC3-(4,5-dihydro-1,3-benzothiazol-2-yl)propanal
SMILESO=CCCc1nc2c(s1)C=CCC2
InChIInChI=1S/C10H11NOS/c12-7-3-6-10-11-8-4-1-2-5-9(8)13-10/h2,5,7H,1,3-4,6H2
InChIKeyRDKGDIYEZSDAPU-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.23
Rot. Bonds3

About 3-(4,5-dihydro-1,3-benzothiazol-2-yl)propanal

3-(4,5-dihydro-1,3-benzothiazol-2-yl)propanal (PubChem CID 142003931) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is 3-(4,5-dihydro-1,3-benzothiazol-2-yl)propanal.

Molecular Properties

Compound Name3-(4,5-dihydro-1,3-benzothiazol-2-yl)propanal
PubChem CID142003931
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name3-(4,5-dihydro-1,3-benzothiazol-2-yl)propanal
SMILESO=CCCc1nc2c(s1)C=CCC2
InChIInChI=1S/C10H11NOS/c12-7-3-6-10-11-8-4-1-2-5-9(8)13-10/h2,5,7H,1,3-4,6H2
InChIKeyRDKGDIYEZSDAPU-UHFFFAOYSA-N
XLogP2.23
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4,5-dihydro-1,3-benzothiazol-2-yl)propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1,3-benzothiazol-2-yl)propanal?
The IUPAC name of 3-(4,5-dihydro-1,3-benzothiazol-2-yl)propanal (CID 142003931) is 3-(4,5-dihydro-1,3-benzothiazol-2-yl)propanal.
What is the SMILES notation for 3-(4,5-dihydro-1,3-benzothiazol-2-yl)propanal?
The canonical SMILES for 3-(4,5-dihydro-1,3-benzothiazol-2-yl)propanal is O=CCCc1nc2c(s1)C=CCC2.
What is the InChIKey of 3-(4,5-dihydro-1,3-benzothiazol-2-yl)propanal?
The InChIKey is RDKGDIYEZSDAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS/c12-7-3-6-10-11-8-4-1-2-5-9(8)13-10/h2,5,7H,1,3-4,6H2.
What are the key properties of 3-(4,5-dihydro-1,3-benzothiazol-2-yl)propanal?
3-(4,5-dihydro-1,3-benzothiazol-2-yl)propanal has a molecular weight of 193.27 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1,3-benzothiazol-2-yl)propanal is sourced from PubChem (CID 142003931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).