1,2-benzothiazol-3-one

C7H5NOS — CID 17520

IUPAC1,2-benzothiazol-3-one
SMILESO=c1[nH]sc2ccccc12
InChIInChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
InChIKeyDMSMPAJRVJJAGA-UHFFFAOYSA-N
MW151.19 g/mol
LogP1.59
Rot. Bonds

About 1,2-benzothiazol-3-one

1,2-benzothiazol-3-one (PubChem CID 17520) has the molecular formula C7H5NOS and a molecular weight of 151.19 g/mol. Its IUPAC name is 1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,2-benzothiazol-3-one
PubChem CID17520
Molecular FormulaC7H5NOS
Molecular Weight151.19 g/mol
Exact Mass151.01
IUPAC Name1,2-benzothiazol-3-one
SMILESO=c1[nH]sc2ccccc12
InChIInChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
InChIKeyDMSMPAJRVJJAGA-UHFFFAOYSA-N
XLogP1.59
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.19
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-benzothiazol-3-one?
The IUPAC name of 1,2-benzothiazol-3-one (CID 17520) is 1,2-benzothiazol-3-one.
What is the SMILES notation for 1,2-benzothiazol-3-one?
The canonical SMILES for 1,2-benzothiazol-3-one is O=c1[nH]sc2ccccc12.
What is the InChIKey of 1,2-benzothiazol-3-one?
The InChIKey is DMSMPAJRVJJAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9).
What are the key properties of 1,2-benzothiazol-3-one?
1,2-benzothiazol-3-one has a molecular weight of 151.19 g/mol, XLogP of 1.59, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzothiazol-3-one is sourced from PubChem (CID 17520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).