acetic acid;iron;5-methyl-1,3-benzothiazole;5-methyl-3H-1,3-benzothiazole-2-thione

C18H18FeN2O2S3 — CID 160960303

IUPACacetic acid;iron;5-methyl-1,3-benzothiazole;5-methyl-3H-1,3-benzothiazole-2-thione
SMILESCC(=O)O.Cc1ccc2sc(=S)[nH]c2c1.Cc1ccc2scnc2c1.[Fe]
InChIInChI=1S/C8H7NS2.C8H7NS.C2H4O2.Fe/c1-5-2-3-7-6(4-5)9-8(10)11-7;1-6-2-3-8-7(4-6)9-5-10-8;1-2(3)4;/h2-4H,1H3,(H,9,10);2-5H,1H3;1H3,(H,3,4);
InChIKeyNBELXYOAVNBJQL-UHFFFAOYSA-N
MW446.40 g/mol
LogP5.96
Rot. Bonds

About acetic acid;iron;5-methyl-1,3-benzothiazole;5-methyl-3H-1,3-benzothiazole-2-thione

acetic acid;iron;5-methyl-1,3-benzothiazole;5-methyl-3H-1,3-benzothiazole-2-thione (PubChem CID 160960303) has the molecular formula C18H18FeN2O2S3 and a molecular weight of 446.40 g/mol. Its IUPAC name is acetic acid;iron;5-methyl-1,3-benzothiazole;5-methyl-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Nameacetic acid;iron;5-methyl-1,3-benzothiazole;5-methyl-3H-1,3-benzothiazole-2-thione
PubChem CID160960303
Molecular FormulaC18H18FeN2O2S3
Molecular Weight446.40 g/mol
Exact Mass445.99
IUPAC Nameacetic acid;iron;5-methyl-1,3-benzothiazole;5-methyl-3H-1,3-benzothiazole-2-thione
SMILESCC(=O)O.Cc1ccc2sc(=S)[nH]c2c1.Cc1ccc2scnc2c1.[Fe]
InChIInChI=1S/C8H7NS2.C8H7NS.C2H4O2.Fe/c1-5-2-3-7-6(4-5)9-8(10)11-7;1-6-2-3-8-7(4-6)9-5-10-8;1-2(3)4;/h2-4H,1H3,(H,9,10);2-5H,1H3;1H3,(H,3,4);
InChIKeyNBELXYOAVNBJQL-UHFFFAOYSA-N
XLogP5.96
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.40
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;iron;5-methyl-1,3-benzothiazole;5-methyl-3H-1,3-benzothiazole-2-thione?
The IUPAC name of acetic acid;iron;5-methyl-1,3-benzothiazole;5-methyl-3H-1,3-benzothiazole-2-thione (CID 160960303) is acetic acid;iron;5-methyl-1,3-benzothiazole;5-methyl-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for acetic acid;iron;5-methyl-1,3-benzothiazole;5-methyl-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for acetic acid;iron;5-methyl-1,3-benzothiazole;5-methyl-3H-1,3-benzothiazole-2-thione is CC(=O)O.Cc1ccc2sc(=S)[nH]c2c1.Cc1ccc2scnc2c1.[Fe].
What is the InChIKey of acetic acid;iron;5-methyl-1,3-benzothiazole;5-methyl-3H-1,3-benzothiazole-2-thione?
The InChIKey is NBELXYOAVNBJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS2.C8H7NS.C2H4O2.Fe/c1-5-2-3-7-6(4-5)9-8(10)11-7;1-6-2-3-8-7(4-6)9-5-10-8;1-2(3)4;/h2-4H,1H3,(H,9,10);2-5H,1H3;1H3,(H,3,4);.
What are the key properties of acetic acid;iron;5-methyl-1,3-benzothiazole;5-methyl-3H-1,3-benzothiazole-2-thione?
acetic acid;iron;5-methyl-1,3-benzothiazole;5-methyl-3H-1,3-benzothiazole-2-thione has a molecular weight of 446.40 g/mol, XLogP of 5.96, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;iron;5-methyl-1,3-benzothiazole;5-methyl-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 160960303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).