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

C13H15NOS — CID 121277459

IUPAC3-(5-propan-2-yl-1,3-benzothiazol-2-yl)propanal
SMILESCC(C)c1ccc2sc(CCC=O)nc2c1
InChIInChI=1S/C13H15NOS/c1-9(2)10-5-6-12-11(8-10)14-13(16-12)4-3-7-15/h5-9H,3-4H2,1-2H3
InChIKeyFXXJFRQWUIHGDC-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.55
Rot. Bonds4

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

3-(5-propan-2-yl-1,3-benzothiazol-2-yl)propanal (PubChem CID 121277459) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 3-(5-propan-2-yl-1,3-benzothiazol-2-yl)propanal.

Molecular Properties

Compound Name3-(5-propan-2-yl-1,3-benzothiazol-2-yl)propanal
PubChem CID121277459
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name3-(5-propan-2-yl-1,3-benzothiazol-2-yl)propanal
SMILESCC(C)c1ccc2sc(CCC=O)nc2c1
InChIInChI=1S/C13H15NOS/c1-9(2)10-5-6-12-11(8-10)14-13(16-12)4-3-7-15/h5-9H,3-4H2,1-2H3
InChIKeyFXXJFRQWUIHGDC-UHFFFAOYSA-N
XLogP3.55
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-hydroxy-3-(2-methyl-1,3-benzothiazol-5-yl)propanal
CID 89119132
1,3-dimethyl-1-(5-propan-2-yl-1,3-benzothiazol-2-yl)urea
CID 12769781
1-[(2-propyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 142666309
4-(5-fluoro-1,3-benzothiazol-2-yl)-2-methylbutan-1-amine
CID 82688216
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 78809854
3-(1,3-benzothiazol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 24641041
2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-6-propan-2-yl-1,4-benzoxazin-2-yl]acetic acid
CID 19044413
3-(1,2,3-benzothiadiazol-5-yl)butanal
CID 117294869
2-butyl-5-iodo-1,3-benzothiazole
CID 166963471
2-(aminomethyl)-1,3-benzothiazole-5-carbaldehyde
CID 82402688
2,8-di(propan-2-yl)phenazine
CID 70800003
3-amino-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)propanoic acid
CID 117415560

Frequently Asked Questions

What is the IUPAC name of 3-(5-propan-2-yl-1,3-benzothiazol-2-yl)propanal?
The IUPAC name of 3-(5-propan-2-yl-1,3-benzothiazol-2-yl)propanal (CID 121277459) is 3-(5-propan-2-yl-1,3-benzothiazol-2-yl)propanal.
What is the SMILES notation for 3-(5-propan-2-yl-1,3-benzothiazol-2-yl)propanal?
The canonical SMILES for 3-(5-propan-2-yl-1,3-benzothiazol-2-yl)propanal is CC(C)c1ccc2sc(CCC=O)nc2c1.
What is the InChIKey of 3-(5-propan-2-yl-1,3-benzothiazol-2-yl)propanal?
The InChIKey is FXXJFRQWUIHGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-9(2)10-5-6-12-11(8-10)14-13(16-12)4-3-7-15/h5-9H,3-4H2,1-2H3.
What are the key properties of 3-(5-propan-2-yl-1,3-benzothiazol-2-yl)propanal?
3-(5-propan-2-yl-1,3-benzothiazol-2-yl)propanal has a molecular weight of 233.34 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-propan-2-yl-1,3-benzothiazol-2-yl)propanal is sourced from PubChem (CID 121277459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).