1,1-dioxo-1,2-benzothiazol-3-olate

C7H4NO3S- — CID 3665684

IUPAC1,1-dioxo-1,2-benzothiazol-3-olate
SMILESO=S1(=O)N=C([O-])c2ccccc21
InChIInChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)/p-1
InChIKeyCVHZOJJKTDOEJC-UHFFFAOYSA-M
MW182.18 g/mol
LogP-0.50
Rot. Bonds

About 1,1-dioxo-1,2-benzothiazol-3-olate

1,1-dioxo-1,2-benzothiazol-3-olate (PubChem CID 3665684) has the molecular formula C7H4NO3S- and a molecular weight of 182.18 g/mol. Its IUPAC name is 1,1-dioxo-1,2-benzothiazol-3-olate.

Molecular Properties

Compound Name1,1-dioxo-1,2-benzothiazol-3-olate
PubChem CID3665684
Molecular FormulaC7H4NO3S-
Molecular Weight182.18 g/mol
Exact Mass181.99
IUPAC Name1,1-dioxo-1,2-benzothiazol-3-olate
SMILESO=S1(=O)N=C([O-])c2ccccc21
InChIInChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)/p-1
InChIKeyCVHZOJJKTDOEJC-UHFFFAOYSA-M
XLogP-0.50
TPSA69.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-1,2-benzothiazol-3-olate?
The IUPAC name of 1,1-dioxo-1,2-benzothiazol-3-olate (CID 3665684) is 1,1-dioxo-1,2-benzothiazol-3-olate.
What is the SMILES notation for 1,1-dioxo-1,2-benzothiazol-3-olate?
The canonical SMILES for 1,1-dioxo-1,2-benzothiazol-3-olate is O=S1(=O)N=C([O-])c2ccccc21.
What is the InChIKey of 1,1-dioxo-1,2-benzothiazol-3-olate?
The InChIKey is CVHZOJJKTDOEJC-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)/p-1.
What are the key properties of 1,1-dioxo-1,2-benzothiazol-3-olate?
1,1-dioxo-1,2-benzothiazol-3-olate has a molecular weight of 182.18 g/mol, XLogP of -0.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-1,2-benzothiazol-3-olate is sourced from PubChem (CID 3665684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).