3-prop-2-enyl-2-propyl-2H-1,3-benzothiazole

C13H17NS — CID 173287101

IUPAC3-prop-2-enyl-2-propyl-2H-1,3-benzothiazole
SMILESC=CCN1c2ccccc2SC1CCC
InChIInChI=1S/C13H17NS/c1-3-7-13-14(10-4-2)11-8-5-6-9-12(11)15-13/h4-6,8-9,13H,2-3,7,10H2,1H3
InChIKeyOSEQIFHJXVDHQW-UHFFFAOYSA-N
MW219.35 g/mol
LogP3.91
Rot. Bonds4

About 3-prop-2-enyl-2-propyl-2H-1,3-benzothiazole

3-prop-2-enyl-2-propyl-2H-1,3-benzothiazole (PubChem CID 173287101) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 3-prop-2-enyl-2-propyl-2H-1,3-benzothiazole.

Molecular Properties

Compound Name3-prop-2-enyl-2-propyl-2H-1,3-benzothiazole
PubChem CID173287101
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name3-prop-2-enyl-2-propyl-2H-1,3-benzothiazole
SMILESC=CCN1c2ccccc2SC1CCC
InChIInChI=1S/C13H17NS/c1-3-7-13-14(10-4-2)11-8-5-6-9-12(11)15-13/h4-6,8-9,13H,2-3,7,10H2,1H3
InChIKeyOSEQIFHJXVDHQW-UHFFFAOYSA-N
XLogP3.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyl-2-propyl-2H-1,3-benzothiazole?
The IUPAC name of 3-prop-2-enyl-2-propyl-2H-1,3-benzothiazole (CID 173287101) is 3-prop-2-enyl-2-propyl-2H-1,3-benzothiazole.
What is the SMILES notation for 3-prop-2-enyl-2-propyl-2H-1,3-benzothiazole?
The canonical SMILES for 3-prop-2-enyl-2-propyl-2H-1,3-benzothiazole is C=CCN1c2ccccc2SC1CCC.
What is the InChIKey of 3-prop-2-enyl-2-propyl-2H-1,3-benzothiazole?
The InChIKey is OSEQIFHJXVDHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-3-7-13-14(10-4-2)11-8-5-6-9-12(11)15-13/h4-6,8-9,13H,2-3,7,10H2,1H3.
What are the key properties of 3-prop-2-enyl-2-propyl-2H-1,3-benzothiazole?
3-prop-2-enyl-2-propyl-2H-1,3-benzothiazole has a molecular weight of 219.35 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-2-propyl-2H-1,3-benzothiazole is sourced from PubChem (CID 173287101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).