iron(2+);4-methyl-2-(3-oxido-2-pyridinyl)-5H-1,3-thiazole-4-carboxylate

C10H8FeN2O3S — CID 10334491

IUPACiron(2+);4-methyl-2-(3-oxido-2-pyridinyl)-5H-1,3-thiazole-4-carboxylate
SMILESCC1(C(=O)[O-])CSC(c2ncccc2[O-])=N1.[Fe+2]
InChIInChI=1S/C10H10N2O3S.Fe/c1-10(9(14)15)5-16-8(12-10)7-6(13)3-2-4-11-7;/h2-4,13H,5H2,1H3,(H,14,15);/q;+2/p-2
InChIKeyZYDQAVJMLVRLNB-UHFFFAOYSA-L
MW292.10 g/mol
LogP-0.85
Rot. Bonds2

About iron(2+);4-methyl-2-(3-oxido-2-pyridinyl)-5H-1,3-thiazole-4-carboxylate

iron(2+);4-methyl-2-(3-oxido-2-pyridinyl)-5H-1,3-thiazole-4-carboxylate (PubChem CID 10334491) has the molecular formula C10H8FeN2O3S and a molecular weight of 292.10 g/mol. Its IUPAC name is iron(2+);4-methyl-2-(3-oxido-2-pyridinyl)-5H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameiron(2+);4-methyl-2-(3-oxido-2-pyridinyl)-5H-1,3-thiazole-4-carboxylate
PubChem CID10334491
Molecular FormulaC10H8FeN2O3S
Molecular Weight292.10 g/mol
Exact Mass291.96
IUPAC Nameiron(2+);4-methyl-2-(3-oxido-2-pyridinyl)-5H-1,3-thiazole-4-carboxylate
SMILESCC1(C(=O)[O-])CSC(c2ncccc2[O-])=N1.[Fe+2]
InChIInChI=1S/C10H10N2O3S.Fe/c1-10(9(14)15)5-16-8(12-10)7-6(13)3-2-4-11-7;/h2-4,13H,5H2,1H3,(H,14,15);/q;+2/p-2
InChIKeyZYDQAVJMLVRLNB-UHFFFAOYSA-L
XLogP-0.85
TPSA88.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.10
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron(2+);4-methyl-2-(3-oxido-2-pyridinyl)-5H-1,3-thiazole-4-carboxylate?
The IUPAC name of iron(2+);4-methyl-2-(3-oxido-2-pyridinyl)-5H-1,3-thiazole-4-carboxylate (CID 10334491) is iron(2+);4-methyl-2-(3-oxido-2-pyridinyl)-5H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for iron(2+);4-methyl-2-(3-oxido-2-pyridinyl)-5H-1,3-thiazole-4-carboxylate?
The canonical SMILES for iron(2+);4-methyl-2-(3-oxido-2-pyridinyl)-5H-1,3-thiazole-4-carboxylate is CC1(C(=O)[O-])CSC(c2ncccc2[O-])=N1.[Fe+2].
What is the InChIKey of iron(2+);4-methyl-2-(3-oxido-2-pyridinyl)-5H-1,3-thiazole-4-carboxylate?
The InChIKey is ZYDQAVJMLVRLNB-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H10N2O3S.Fe/c1-10(9(14)15)5-16-8(12-10)7-6(13)3-2-4-11-7;/h2-4,13H,5H2,1H3,(H,14,15);/q;+2/p-2.
What are the key properties of iron(2+);4-methyl-2-(3-oxido-2-pyridinyl)-5H-1,3-thiazole-4-carboxylate?
iron(2+);4-methyl-2-(3-oxido-2-pyridinyl)-5H-1,3-thiazole-4-carboxylate has a molecular weight of 292.10 g/mol, XLogP of -0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);4-methyl-2-(3-oxido-2-pyridinyl)-5H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 10334491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).