cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,3-benzothiazole;iron(2+)

C17H15FeNS — CID 3006711

IUPACcyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,3-benzothiazole;iron(2+)
SMILES[Fe+2].c1cc[cH-]c1.c1ccc2c(c1)NC(c1cc[cH-]c1)S2
InChIInChI=1S/C12H10NS.C5H5.Fe/c1-2-6-9(5-1)12-13-10-7-3-4-8-11(10)14-12;1-2-4-5-3-1;/h1-8,12-13H;1-5H;/q2*-1;+2
InChIKeyXPZRYAVSWWEIGE-UHFFFAOYSA-N
MW321.23 g/mol
LogP5.02
Rot. Bonds1

About cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,3-benzothiazole;iron(2+)

cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,3-benzothiazole;iron(2+) (PubChem CID 3006711) has the molecular formula C17H15FeNS and a molecular weight of 321.23 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,3-benzothiazole;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,3-benzothiazole;iron(2+)
PubChem CID3006711
Molecular FormulaC17H15FeNS
Molecular Weight321.23 g/mol
Exact Mass321.03
IUPAC Namecyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,3-benzothiazole;iron(2+)
SMILES[Fe+2].c1cc[cH-]c1.c1ccc2c(c1)NC(c1cc[cH-]c1)S2
InChIInChI=1S/C12H10NS.C5H5.Fe/c1-2-6-9(5-1)12-13-10-7-3-4-8-11(10)14-12;1-2-4-5-3-1;/h1-8,12-13H;1-5H;/q2*-1;+2
InChIKeyXPZRYAVSWWEIGE-UHFFFAOYSA-N
XLogP5.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.23
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,3-benzothiazole;iron(2+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,3-benzothiazole;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,3-benzothiazole;iron(2+) (CID 3006711) is cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,3-benzothiazole;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,3-benzothiazole;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,3-benzothiazole;iron(2+) is [Fe+2].c1cc[cH-]c1.c1ccc2c(c1)NC(c1cc[cH-]c1)S2.
What is the InChIKey of cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,3-benzothiazole;iron(2+)?
The InChIKey is XPZRYAVSWWEIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10NS.C5H5.Fe/c1-2-6-9(5-1)12-13-10-7-3-4-8-11(10)14-12;1-2-4-5-3-1;/h1-8,12-13H;1-5H;/q2*-1;+2.
What are the key properties of cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,3-benzothiazole;iron(2+)?
cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,3-benzothiazole;iron(2+) has a molecular weight of 321.23 g/mol, XLogP of 5.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,3-benzothiazole;iron(2+) is sourced from PubChem (CID 3006711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).