cobalt(2+);N'-(4,5-dihydro-[1,3]benzodioxolo[5,6-e][1,3]benzothiazol-2-yl)-N-hydroxymethanimidamide

C13H11CoN3O3S+2 — CID 71595687

IUPACcobalt(2+);N'-(4,5-dihydro-[1,3]benzodioxolo[5,6-e][1,3]benzothiazol-2-yl)-N-hydroxymethanimidamide
SMILESON/C=N\c1nc2c(s1)CCc1cc3c(cc1-2)OCO3.[Co+2]
InChIInChI=1S/C13H11N3O3S.Co/c17-15-5-14-13-16-12-8-4-10-9(18-6-19-10)3-7(8)1-2-11(12)20-13;/h3-5,17H,1-2,6H2,(H,14,15,16);/q;+2
InChIKeyQWWOPFBDNJDAJL-UHFFFAOYSA-N
MW348.25 g/mol
LogP2.27
Rot. Bonds2

About cobalt(2+);N'-(4,5-dihydro-[1,3]benzodioxolo[5,6-e][1,3]benzothiazol-2-yl)-N-hydroxymethanimidamide

cobalt(2+);N'-(4,5-dihydro-[1,3]benzodioxolo[5,6-e][1,3]benzothiazol-2-yl)-N-hydroxymethanimidamide (PubChem CID 71595687) has the molecular formula C13H11CoN3O3S+2 and a molecular weight of 348.25 g/mol. Its IUPAC name is cobalt(2+);N'-(4,5-dihydro-[1,3]benzodioxolo[5,6-e][1,3]benzothiazol-2-yl)-N-hydroxymethanimidamide.

Molecular Properties

Compound Namecobalt(2+);N'-(4,5-dihydro-[1,3]benzodioxolo[5,6-e][1,3]benzothiazol-2-yl)-N-hydroxymethanimidamide
PubChem CID71595687
Molecular FormulaC13H11CoN3O3S+2
Molecular Weight348.25 g/mol
Exact Mass347.98
IUPAC Namecobalt(2+);N'-(4,5-dihydro-[1,3]benzodioxolo[5,6-e][1,3]benzothiazol-2-yl)-N-hydroxymethanimidamide
SMILESON/C=N\c1nc2c(s1)CCc1cc3c(cc1-2)OCO3.[Co+2]
InChIInChI=1S/C13H11N3O3S.Co/c17-15-5-14-13-16-12-8-4-10-9(18-6-19-10)3-7(8)1-2-11(12)20-13;/h3-5,17H,1-2,6H2,(H,14,15,16);/q;+2
InChIKeyQWWOPFBDNJDAJL-UHFFFAOYSA-N
XLogP2.27
TPSA75.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cobalt(2+);N'-(4,5-dihydro-[1,3]benzodioxolo[5,6-e][1,3]benzothiazol-2-yl)-N-hydroxymethanimidamide?
The IUPAC name of cobalt(2+);N'-(4,5-dihydro-[1,3]benzodioxolo[5,6-e][1,3]benzothiazol-2-yl)-N-hydroxymethanimidamide (CID 71595687) is cobalt(2+);N'-(4,5-dihydro-[1,3]benzodioxolo[5,6-e][1,3]benzothiazol-2-yl)-N-hydroxymethanimidamide.
What is the SMILES notation for cobalt(2+);N'-(4,5-dihydro-[1,3]benzodioxolo[5,6-e][1,3]benzothiazol-2-yl)-N-hydroxymethanimidamide?
The canonical SMILES for cobalt(2+);N'-(4,5-dihydro-[1,3]benzodioxolo[5,6-e][1,3]benzothiazol-2-yl)-N-hydroxymethanimidamide is ON/C=N\c1nc2c(s1)CCc1cc3c(cc1-2)OCO3.[Co+2].
What is the InChIKey of cobalt(2+);N'-(4,5-dihydro-[1,3]benzodioxolo[5,6-e][1,3]benzothiazol-2-yl)-N-hydroxymethanimidamide?
The InChIKey is QWWOPFBDNJDAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S.Co/c17-15-5-14-13-16-12-8-4-10-9(18-6-19-10)3-7(8)1-2-11(12)20-13;/h3-5,17H,1-2,6H2,(H,14,15,16);/q;+2.
What are the key properties of cobalt(2+);N'-(4,5-dihydro-[1,3]benzodioxolo[5,6-e][1,3]benzothiazol-2-yl)-N-hydroxymethanimidamide?
cobalt(2+);N'-(4,5-dihydro-[1,3]benzodioxolo[5,6-e][1,3]benzothiazol-2-yl)-N-hydroxymethanimidamide has a molecular weight of 348.25 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);N'-(4,5-dihydro-[1,3]benzodioxolo[5,6-e][1,3]benzothiazol-2-yl)-N-hydroxymethanimidamide is sourced from PubChem (CID 71595687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).