1,1-dioxo-1,2-benzothiazol-3-one;iron

C7H5Fe2NO3S — CID 175330188

IUPAC1,1-dioxo-1,2-benzothiazol-3-one;iron
SMILESO=C1NS(=O)(=O)c2ccccc21.[Fe].[Fe]
InChIInChI=1S/C7H5NO3S.2Fe/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h1-4H,(H,8,9);;
InChIKeyIJLNFTPTNYRJDF-UHFFFAOYSA-N
MW294.88 g/mol
LogP0.11
Rot. Bonds

About 1,1-dioxo-1,2-benzothiazol-3-one;iron

1,1-dioxo-1,2-benzothiazol-3-one;iron (PubChem CID 175330188) has the molecular formula C7H5Fe2NO3S and a molecular weight of 294.88 g/mol. Its IUPAC name is 1,1-dioxo-1,2-benzothiazol-3-one;iron.

Molecular Properties

Compound Name1,1-dioxo-1,2-benzothiazol-3-one;iron
PubChem CID175330188
Molecular FormulaC7H5Fe2NO3S
Molecular Weight294.88 g/mol
Exact Mass294.87
IUPAC Name1,1-dioxo-1,2-benzothiazol-3-one;iron
SMILESO=C1NS(=O)(=O)c2ccccc21.[Fe].[Fe]
InChIInChI=1S/C7H5NO3S.2Fe/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h1-4H,(H,8,9);;
InChIKeyIJLNFTPTNYRJDF-UHFFFAOYSA-N
XLogP0.11
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.88
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate
CID 66878202
1,1-dioxo-1,2-benzothiazol-3-one;iron;zinc
CID 175249806
copper(1+);1,1-dioxo-1,2-benzothiazol-3-one
CID 23615957
1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 66978509
1,1-dioxo-1,2-benzothiazol-3-one;hydron
CID 135264124
1,2-Benzothiazol-3(2H)-one 1,1-dioxide disodium salt
CID 69118459
CID 67677158
CID 67677158
sodium;1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 18324648
pentacosasodium;1,1-dioxo-1,2-benzothiazol-3-one;hydride
CID 173439945
CID 174881995
CID 174881995
disodium;1,1-dioxo-1,2-benzothiazol-3-one;difluoride
CID 174471763
acetic acid;bis(1,1-dioxo-1,2-benzothiazol-3-one)
CID 172774685

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-1,2-benzothiazol-3-one;iron?
The IUPAC name of 1,1-dioxo-1,2-benzothiazol-3-one;iron (CID 175330188) is 1,1-dioxo-1,2-benzothiazol-3-one;iron.
What is the SMILES notation for 1,1-dioxo-1,2-benzothiazol-3-one;iron?
The canonical SMILES for 1,1-dioxo-1,2-benzothiazol-3-one;iron is O=C1NS(=O)(=O)c2ccccc21.[Fe].[Fe].
What is the InChIKey of 1,1-dioxo-1,2-benzothiazol-3-one;iron?
The InChIKey is IJLNFTPTNYRJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3S.2Fe/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h1-4H,(H,8,9);;.
What are the key properties of 1,1-dioxo-1,2-benzothiazol-3-one;iron?
1,1-dioxo-1,2-benzothiazol-3-one;iron has a molecular weight of 294.88 g/mol, XLogP of 0.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-1,2-benzothiazol-3-one;iron is sourced from PubChem (CID 175330188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).