3-[(E)-but-2-enyl]-1,3-thiazol-2-one

C7H9NOS — CID 116622687

IUPAC3-[(E)-but-2-enyl]-1,3-thiazol-2-one
SMILESC/C=C/Cn1ccsc1=O
InChIInChI=1S/C7H9NOS/c1-2-3-4-8-5-6-10-7(8)9/h2-3,5-6H,4H2,1H3/b3-2+
InChIKeyWQNWMLGONBJCPF-NSCUHMNNSA-N
MW155.22 g/mol
LogP1.49
Rot. Bonds2

About 3-[(E)-but-2-enyl]-1,3-thiazol-2-one

3-[(E)-but-2-enyl]-1,3-thiazol-2-one (PubChem CID 116622687) has the molecular formula C7H9NOS and a molecular weight of 155.22 g/mol. Its IUPAC name is 3-[(E)-but-2-enyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[(E)-but-2-enyl]-1,3-thiazol-2-one
PubChem CID116622687
Molecular FormulaC7H9NOS
Molecular Weight155.22 g/mol
Exact Mass155.04
IUPAC Name3-[(E)-but-2-enyl]-1,3-thiazol-2-one
SMILESC/C=C/Cn1ccsc1=O
InChIInChI=1S/C7H9NOS/c1-2-3-4-8-5-6-10-7(8)9/h2-3,5-6H,4H2,1H3/b3-2+
InChIKeyWQNWMLGONBJCPF-NSCUHMNNSA-N
XLogP1.49
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 51.49
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-[(E)-but-2-enyl]-1,3-thiazol-2-one?
The IUPAC name of 3-[(E)-but-2-enyl]-1,3-thiazol-2-one (CID 116622687) is 3-[(E)-but-2-enyl]-1,3-thiazol-2-one.
What is the SMILES notation for 3-[(E)-but-2-enyl]-1,3-thiazol-2-one?
The canonical SMILES for 3-[(E)-but-2-enyl]-1,3-thiazol-2-one is C/C=C/Cn1ccsc1=O.
What is the InChIKey of 3-[(E)-but-2-enyl]-1,3-thiazol-2-one?
The InChIKey is WQNWMLGONBJCPF-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H9NOS/c1-2-3-4-8-5-6-10-7(8)9/h2-3,5-6H,4H2,1H3/b3-2+.
What are the key properties of 3-[(E)-but-2-enyl]-1,3-thiazol-2-one?
3-[(E)-but-2-enyl]-1,3-thiazol-2-one has a molecular weight of 155.22 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enyl]-1,3-thiazol-2-one is sourced from PubChem (CID 116622687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).