[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl] acetate;platinum(2+);tetraethylazanium;tribromide

C25H33Br3N2O2PtS — CID 6443937

IUPAC[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl] acetate;platinum(2+);tetraethylazanium;tribromide
SMILESCC(=O)Oc1ccccc1/C=C/c1nc2ccccc2s1.CC[N+](CC)(CC)CC.[Br-].[Br-].[Br-].[Pt+2]
InChIInChI=1S/C17H13NO2S.C8H20N.3BrH.Pt/c1-12(19)20-15-8-4-2-6-13(15)10-11-17-18-14-7-3-5-9-16(14)21-17;1-5-9(6-2,7-3)8-4;;;;/h2-11H,1H3;5-8H2,1-4H3;3*1H;/q;+1;;;;+2/p-3/b11-10+;;;;;
InChIKeyMHESAAVHCKOJCG-RJNQGHNVSA-K
MW860.41 g/mol
LogP-2.72
Rot. Bonds7

About [2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl] acetate;platinum(2+);tetraethylazanium;tribromide

[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl] acetate;platinum(2+);tetraethylazanium;tribromide (PubChem CID 6443937) has the molecular formula C25H33Br3N2O2PtS and a molecular weight of 860.41 g/mol. Its IUPAC name is [2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl] acetate;platinum(2+);tetraethylazanium;tribromide.

Molecular Properties

Compound Name[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl] acetate;platinum(2+);tetraethylazanium;tribromide
PubChem CID6443937
Molecular FormulaC25H33Br3N2O2PtS
Molecular Weight860.41 g/mol
Exact Mass856.95
IUPAC Name[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl] acetate;platinum(2+);tetraethylazanium;tribromide
SMILESCC(=O)Oc1ccccc1/C=C/c1nc2ccccc2s1.CC[N+](CC)(CC)CC.[Br-].[Br-].[Br-].[Pt+2]
InChIInChI=1S/C17H13NO2S.C8H20N.3BrH.Pt/c1-12(19)20-15-8-4-2-6-13(15)10-11-17-18-14-7-3-5-9-16(14)21-17;1-5-9(6-2,7-3)8-4;;;;/h2-11H,1H3;5-8H2,1-4H3;3*1H;/q;+1;;;;+2/p-3/b11-10+;;;;;
InChIKeyMHESAAVHCKOJCG-RJNQGHNVSA-K
XLogP-2.72
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500860.41
LogP ≤ 5-2.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl] acetate;platinum(2+);tetraethylazanium;tribromide 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 [2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl] acetate;platinum(2+);tetraethylazanium;tribromide?
The IUPAC name of [2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl] acetate;platinum(2+);tetraethylazanium;tribromide (CID 6443937) is [2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl] acetate;platinum(2+);tetraethylazanium;tribromide.
What is the SMILES notation for [2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl] acetate;platinum(2+);tetraethylazanium;tribromide?
The canonical SMILES for [2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl] acetate;platinum(2+);tetraethylazanium;tribromide is CC(=O)Oc1ccccc1/C=C/c1nc2ccccc2s1.CC[N+](CC)(CC)CC.[Br-].[Br-].[Br-].[Pt+2].
What is the InChIKey of [2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl] acetate;platinum(2+);tetraethylazanium;tribromide?
The InChIKey is MHESAAVHCKOJCG-RJNQGHNVSA-K. The full InChI is InChI=1S/C17H13NO2S.C8H20N.3BrH.Pt/c1-12(19)20-15-8-4-2-6-13(15)10-11-17-18-14-7-3-5-9-16(14)21-17;1-5-9(6-2,7-3)8-4;;;;/h2-11H,1H3;5-8H2,1-4H3;3*1H;/q;+1;;;;+2/p-3/b11-10+;;;;;.
What are the key properties of [2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl] acetate;platinum(2+);tetraethylazanium;tribromide?
[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl] acetate;platinum(2+);tetraethylazanium;tribromide has a molecular weight of 860.41 g/mol, XLogP of -2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl] acetate;platinum(2+);tetraethylazanium;tribromide is sourced from PubChem (CID 6443937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).