tributyl-[2-(4-nitrophenyl)-1,3-benzothiazol-6-yl]stannane

C25H34N2O2SSn — CID 67417028

IUPACtributyl-[2-(4-nitrophenyl)-1,3-benzothiazol-6-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc2nc(-c3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C13H7N2O2S.3C4H9.Sn/c16-15(17)10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)18-13;3*1-3-4-2;/h1,3-8H;3*1,3-4H2,2H3;
InChIKeyXYEHHSWGHJNORE-UHFFFAOYSA-N
MW545.34 g/mol
LogP7.93
Rot. Bonds12

About tributyl-[2-(4-nitrophenyl)-1,3-benzothiazol-6-yl]stannane

tributyl-[2-(4-nitrophenyl)-1,3-benzothiazol-6-yl]stannane (PubChem CID 67417028) has the molecular formula C25H34N2O2SSn and a molecular weight of 545.34 g/mol. Its IUPAC name is tributyl-[2-(4-nitrophenyl)-1,3-benzothiazol-6-yl]stannane.

Molecular Properties

Compound Nametributyl-[2-(4-nitrophenyl)-1,3-benzothiazol-6-yl]stannane
PubChem CID67417028
Molecular FormulaC25H34N2O2SSn
Molecular Weight545.34 g/mol
Exact Mass546.14
IUPAC Nametributyl-[2-(4-nitrophenyl)-1,3-benzothiazol-6-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc2nc(-c3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C13H7N2O2S.3C4H9.Sn/c16-15(17)10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)18-13;3*1-3-4-2;/h1,3-8H;3*1,3-4H2,2H3;
InChIKeyXYEHHSWGHJNORE-UHFFFAOYSA-N
XLogP7.93
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.34
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 tributyl-[2-(4-nitrophenyl)-1,3-benzothiazol-6-yl]stannane?
The IUPAC name of tributyl-[2-(4-nitrophenyl)-1,3-benzothiazol-6-yl]stannane (CID 67417028) is tributyl-[2-(4-nitrophenyl)-1,3-benzothiazol-6-yl]stannane.
What is the SMILES notation for tributyl-[2-(4-nitrophenyl)-1,3-benzothiazol-6-yl]stannane?
The canonical SMILES for tributyl-[2-(4-nitrophenyl)-1,3-benzothiazol-6-yl]stannane is CCCC[Sn](CCCC)(CCCC)c1ccc2nc(-c3ccc([N+](=O)[O-])cc3)sc2c1.
What is the InChIKey of tributyl-[2-(4-nitrophenyl)-1,3-benzothiazol-6-yl]stannane?
The InChIKey is XYEHHSWGHJNORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N2O2S.3C4H9.Sn/c16-15(17)10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)18-13;3*1-3-4-2;/h1,3-8H;3*1,3-4H2,2H3;.
What are the key properties of tributyl-[2-(4-nitrophenyl)-1,3-benzothiazol-6-yl]stannane?
tributyl-[2-(4-nitrophenyl)-1,3-benzothiazol-6-yl]stannane has a molecular weight of 545.34 g/mol, XLogP of 7.93, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[2-(4-nitrophenyl)-1,3-benzothiazol-6-yl]stannane is sourced from PubChem (CID 67417028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).