3-prop-2-enyl-1,3-benzothiazol-2-one

C10H9NOS — CID 2801692

IUPAC3-prop-2-enyl-1,3-benzothiazol-2-one
SMILESC=CCn1c(=O)sc2ccccc21
InChIInChI=1S/C10H9NOS/c1-2-7-11-8-5-3-4-6-9(8)13-10(11)12/h2-6H,1,7H2
InChIKeyCUAPJBQDSYKIPW-UHFFFAOYSA-N
MW191.25 g/mol
LogP2.25
Rot. Bonds2

About 3-prop-2-enyl-1,3-benzothiazol-2-one

3-prop-2-enyl-1,3-benzothiazol-2-one (PubChem CID 2801692) has the molecular formula C10H9NOS and a molecular weight of 191.25 g/mol. Its IUPAC name is 3-prop-2-enyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-prop-2-enyl-1,3-benzothiazol-2-one
PubChem CID2801692
Molecular FormulaC10H9NOS
Molecular Weight191.25 g/mol
Exact Mass191.04
IUPAC Name3-prop-2-enyl-1,3-benzothiazol-2-one
SMILESC=CCn1c(=O)sc2ccccc21
InChIInChI=1S/C10H9NOS/c1-2-7-11-8-5-3-4-6-9(8)13-10(11)12/h2-6H,1,7H2
InChIKeyCUAPJBQDSYKIPW-UHFFFAOYSA-N
XLogP2.25
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-1,3-benzothiazol-2-one?
The IUPAC name of 3-prop-2-enyl-1,3-benzothiazol-2-one (CID 2801692) is 3-prop-2-enyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-prop-2-enyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-prop-2-enyl-1,3-benzothiazol-2-one is C=CCn1c(=O)sc2ccccc21.
What is the InChIKey of 3-prop-2-enyl-1,3-benzothiazol-2-one?
The InChIKey is CUAPJBQDSYKIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS/c1-2-7-11-8-5-3-4-6-9(8)13-10(11)12/h2-6H,1,7H2.
What are the key properties of 3-prop-2-enyl-1,3-benzothiazol-2-one?
3-prop-2-enyl-1,3-benzothiazol-2-one has a molecular weight of 191.25 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 2801692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).