4-(2-oxoethenyl)-3H-1,3-benzothiazol-2-one

C9H5NO2S — CID 176518069

IUPAC4-(2-oxoethenyl)-3H-1,3-benzothiazol-2-one
SMILESO=C=Cc1cccc2sc(=O)[nH]c12
InChIInChI=1S/C9H5NO2S/c11-5-4-6-2-1-3-7-8(6)10-9(12)13-7/h1-4H,(H,10,12)
InChIKeyWFCKVQRJUKAVBI-UHFFFAOYSA-N
MW191.21 g/mol
LogP1.43
Rot. Bonds1

About 4-(2-oxoethenyl)-3H-1,3-benzothiazol-2-one

4-(2-oxoethenyl)-3H-1,3-benzothiazol-2-one (PubChem CID 176518069) has the molecular formula C9H5NO2S and a molecular weight of 191.21 g/mol. Its IUPAC name is 4-(2-oxoethenyl)-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-(2-oxoethenyl)-3H-1,3-benzothiazol-2-one
PubChem CID176518069
Molecular FormulaC9H5NO2S
Molecular Weight191.21 g/mol
Exact Mass191.00
IUPAC Name4-(2-oxoethenyl)-3H-1,3-benzothiazol-2-one
SMILESO=C=Cc1cccc2sc(=O)[nH]c12
InChIInChI=1S/C9H5NO2S/c11-5-4-6-2-1-3-7-8(6)10-9(12)13-7/h1-4H,(H,10,12)
InChIKeyWFCKVQRJUKAVBI-UHFFFAOYSA-N
XLogP1.43
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxoethenyl)-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-(2-oxoethenyl)-3H-1,3-benzothiazol-2-one (CID 176518069) is 4-(2-oxoethenyl)-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-(2-oxoethenyl)-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-(2-oxoethenyl)-3H-1,3-benzothiazol-2-one is O=C=Cc1cccc2sc(=O)[nH]c12.
What is the InChIKey of 4-(2-oxoethenyl)-3H-1,3-benzothiazol-2-one?
The InChIKey is WFCKVQRJUKAVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO2S/c11-5-4-6-2-1-3-7-8(6)10-9(12)13-7/h1-4H,(H,10,12).
What are the key properties of 4-(2-oxoethenyl)-3H-1,3-benzothiazol-2-one?
4-(2-oxoethenyl)-3H-1,3-benzothiazol-2-one has a molecular weight of 191.21 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxoethenyl)-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 176518069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).