3-(3-methyl-1,2-benzothiazol-5-yl)propanal

C11H11NOS — CID 117293767

IUPAC3-(3-methyl-1,2-benzothiazol-5-yl)propanal
SMILESCc1nsc2ccc(CCC=O)cc12
InChIInChI=1S/C11H11NOS/c1-8-10-7-9(3-2-6-13)4-5-11(10)14-12-8/h4-7H,2-3H2,1H3
InChIKeyCHMGYWRAHVRYHP-UHFFFAOYSA-N
MW205.28 g/mol
LogP2.74
Rot. Bonds3

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

3-(3-methyl-1,2-benzothiazol-5-yl)propanal (PubChem CID 117293767) has the molecular formula C11H11NOS and a molecular weight of 205.28 g/mol. Its IUPAC name is 3-(3-methyl-1,2-benzothiazol-5-yl)propanal.

Molecular Properties

Compound Name3-(3-methyl-1,2-benzothiazol-5-yl)propanal
PubChem CID117293767
Molecular FormulaC11H11NOS
Molecular Weight205.28 g/mol
Exact Mass205.06
IUPAC Name3-(3-methyl-1,2-benzothiazol-5-yl)propanal
SMILESCc1nsc2ccc(CCC=O)cc12
InChIInChI=1S/C11H11NOS/c1-8-10-7-9(3-2-6-13)4-5-11(10)14-12-8/h4-7H,2-3H2,1H3
InChIKeyCHMGYWRAHVRYHP-UHFFFAOYSA-N
XLogP2.74
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,2-benzothiazol-5-yl)propanal?
The IUPAC name of 3-(3-methyl-1,2-benzothiazol-5-yl)propanal (CID 117293767) is 3-(3-methyl-1,2-benzothiazol-5-yl)propanal.
What is the SMILES notation for 3-(3-methyl-1,2-benzothiazol-5-yl)propanal?
The canonical SMILES for 3-(3-methyl-1,2-benzothiazol-5-yl)propanal is Cc1nsc2ccc(CCC=O)cc12.
What is the InChIKey of 3-(3-methyl-1,2-benzothiazol-5-yl)propanal?
The InChIKey is CHMGYWRAHVRYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS/c1-8-10-7-9(3-2-6-13)4-5-11(10)14-12-8/h4-7H,2-3H2,1H3.
What are the key properties of 3-(3-methyl-1,2-benzothiazol-5-yl)propanal?
3-(3-methyl-1,2-benzothiazol-5-yl)propanal has a molecular weight of 205.28 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,2-benzothiazol-5-yl)propanal is sourced from PubChem (CID 117293767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).