tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate

C21H17FeN3O10S3 — CID 66878202

IUPACtris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate
SMILESO.O=C1NS(=O)(=O)c2ccccc21.O=C1NS(=O)(=O)c2ccccc21.O=C1NS(=O)(=O)c2ccccc21.[Fe]
InChIInChI=1S/3C7H5NO3S.Fe.H2O/c3*9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h3*1-4H,(H,8,9);;1H2
InChIKeyAXPWHAITAWVYRD-UHFFFAOYSA-N
MW623.42 g/mol
LogP-0.47
Rot. Bonds

About tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate

tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate (PubChem CID 66878202) has the molecular formula C21H17FeN3O10S3 and a molecular weight of 623.42 g/mol. Its IUPAC name is tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate.

Molecular Properties

Compound Nametris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate
PubChem CID66878202
Molecular FormulaC21H17FeN3O10S3
Molecular Weight623.42 g/mol
Exact Mass622.94
IUPAC Nametris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate
SMILESO.O=C1NS(=O)(=O)c2ccccc21.O=C1NS(=O)(=O)c2ccccc21.O=C1NS(=O)(=O)c2ccccc21.[Fe]
InChIInChI=1S/3C7H5NO3S.Fe.H2O/c3*9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h3*1-4H,(H,8,9);;1H2
InChIKeyAXPWHAITAWVYRD-UHFFFAOYSA-N
XLogP-0.47
TPSA221.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.42
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,1-dioxo-1,2-benzothiazol-3-one;iron
CID 175330188
1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 66978509
1,1-dioxo-1,2-benzothiazol-3-one;iron;zinc
CID 175249806
sodium;1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 18324648
CID 67677158
CID 67677158
1,1-dioxo-1,2-benzothiazol-3-one;hydron
CID 135264124
copper(1+);1,1-dioxo-1,2-benzothiazol-3-one
CID 23615957
1,2-Benzothiazol-3(2H)-one 1,1-dioxide disodium salt
CID 69118459
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
CID 173388656
CID 173388656

Frequently Asked Questions

What is the IUPAC name of tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate?
The IUPAC name of tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate (CID 66878202) is tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate.
What is the SMILES notation for tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate?
The canonical SMILES for tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate is O.O=C1NS(=O)(=O)c2ccccc21.O=C1NS(=O)(=O)c2ccccc21.O=C1NS(=O)(=O)c2ccccc21.[Fe].
What is the InChIKey of tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate?
The InChIKey is AXPWHAITAWVYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H5NO3S.Fe.H2O/c3*9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h3*1-4H,(H,8,9);;1H2.
What are the key properties of tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate?
tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate has a molecular weight of 623.42 g/mol, XLogP of -0.47, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate is sourced from PubChem (CID 66878202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).