4H-1,3-benzothiazol-2-one

C7H5NOS — CID 174659876

IUPAC4H-1,3-benzothiazol-2-one
SMILESO=C1N=C2CC=CC=C2S1
InChIInChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-2,4H,3H2
InChIKeyBBCOPHVHPPFSGZ-UHFFFAOYSA-N
MW151.19 g/mol
LogP2.14
Rot. Bonds

About 4H-1,3-benzothiazol-2-one

4H-1,3-benzothiazol-2-one (PubChem CID 174659876) has the molecular formula C7H5NOS and a molecular weight of 151.19 g/mol. Its IUPAC name is 4H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4H-1,3-benzothiazol-2-one
PubChem CID174659876
Molecular FormulaC7H5NOS
Molecular Weight151.19 g/mol
Exact Mass151.01
IUPAC Name4H-1,3-benzothiazol-2-one
SMILESO=C1N=C2CC=CC=C2S1
InChIInChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-2,4H,3H2
InChIKeyBBCOPHVHPPFSGZ-UHFFFAOYSA-N
XLogP2.14
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.19
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4H-1,3-benzothiazol-2-one?
The IUPAC name of 4H-1,3-benzothiazol-2-one (CID 174659876) is 4H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4H-1,3-benzothiazol-2-one?
The canonical SMILES for 4H-1,3-benzothiazol-2-one is O=C1N=C2CC=CC=C2S1.
What is the InChIKey of 4H-1,3-benzothiazol-2-one?
The InChIKey is BBCOPHVHPPFSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-2,4H,3H2.
What are the key properties of 4H-1,3-benzothiazol-2-one?
4H-1,3-benzothiazol-2-one has a molecular weight of 151.19 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-1,3-benzothiazol-2-one is sourced from PubChem (CID 174659876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).