trizinc;tris(3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide);bis(2-hydroxypropane-1,2,3-tricarboxylate)

C36H55N21O20S9Zn3 — CID 173358517

IUPACtrizinc;tris(3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide);bis(2-hydroxypropane-1,2,3-tricarboxylate)
SMILESNC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1.NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1.NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/3C8H15N7O2S3.2C6H8O7.3Zn/c3*9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h3*4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;;;;3*+2/p-6
InChIKeyHUMMEYOMPHALBC-UHFFFAOYSA-H
MW1586.74 g/mol
LogP-12.82
Rot. Bonds31

About trizinc;tris(3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide);bis(2-hydroxypropane-1,2,3-tricarboxylate)

trizinc;tris(3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide);bis(2-hydroxypropane-1,2,3-tricarboxylate) (PubChem CID 173358517) has the molecular formula C36H55N21O20S9Zn3 and a molecular weight of 1586.74 g/mol. Its IUPAC name is trizinc;tris(3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide);bis(2-hydroxypropane-1,2,3-tricarboxylate).

Molecular Properties

Compound Nametrizinc;tris(3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide);bis(2-hydroxypropane-1,2,3-tricarboxylate)
PubChem CID173358517
Molecular FormulaC36H55N21O20S9Zn3
Molecular Weight1586.74 g/mol
Exact Mass1580.93
IUPAC Nametrizinc;tris(3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide);bis(2-hydroxypropane-1,2,3-tricarboxylate)
SMILESNC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1.NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1.NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/3C8H15N7O2S3.2C6H8O7.3Zn/c3*9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h3*4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;;;;3*+2/p-6
InChIKeyHUMMEYOMPHALBC-UHFFFAOYSA-H
XLogP-12.82
TPSA808.73 Ų
H-Bond Donors14
H-Bond Acceptors32
Rotatable Bonds31
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001586.74
LogP ≤ 5-12.82
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze trizinc;tris(3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide);bis(2-hydroxypropane-1,2,3-tricarboxylate) 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 trizinc;tris(3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide);bis(2-hydroxypropane-1,2,3-tricarboxylate)?
The IUPAC name of trizinc;tris(3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide);bis(2-hydroxypropane-1,2,3-tricarboxylate) (CID 173358517) is trizinc;tris(3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide);bis(2-hydroxypropane-1,2,3-tricarboxylate).
What is the SMILES notation for trizinc;tris(3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide);bis(2-hydroxypropane-1,2,3-tricarboxylate)?
The canonical SMILES for trizinc;tris(3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide);bis(2-hydroxypropane-1,2,3-tricarboxylate) is NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1.NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1.NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Zn+2].[Zn+2].[Zn+2].
What is the InChIKey of trizinc;tris(3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide);bis(2-hydroxypropane-1,2,3-tricarboxylate)?
The InChIKey is HUMMEYOMPHALBC-UHFFFAOYSA-H. The full InChI is InChI=1S/3C8H15N7O2S3.2C6H8O7.3Zn/c3*9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h3*4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;;;;3*+2/p-6.
What are the key properties of trizinc;tris(3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide);bis(2-hydroxypropane-1,2,3-tricarboxylate)?
trizinc;tris(3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide);bis(2-hydroxypropane-1,2,3-tricarboxylate) has a molecular weight of 1586.74 g/mol, XLogP of -12.82, 31 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for trizinc;tris(3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide);bis(2-hydroxypropane-1,2,3-tricarboxylate) is sourced from PubChem (CID 173358517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).