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

C14H20BiN7O9S3 — CID 19108549

IUPACbismuth;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxypropane-1,2,3-tricarboxylate
SMILESNC(N)=Nc1nc(CSCC/C(N)=N\S(N)(=O)=O)cs1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Bi+3]
InChIInChI=1S/C8H15N7O2S3.C6H8O7.Bi/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;7-3(8)1-6(13,5(11)12)2-4(9)10;/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;+3/p-3
InChIKeyKUEVYTAGCXZLPU-UHFFFAOYSA-K
MW735.53 g/mol
LogP-6.40
Rot. Bonds12

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

bismuth;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 19108549) has the molecular formula C14H20BiN7O9S3 and a molecular weight of 735.53 g/mol. Its IUPAC name is bismuth;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Namebismuth;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID19108549
Molecular FormulaC14H20BiN7O9S3
Molecular Weight735.53 g/mol
Exact Mass735.03
IUPAC Namebismuth;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxypropane-1,2,3-tricarboxylate
SMILESNC(N)=Nc1nc(CSCC/C(N)=N\S(N)(=O)=O)cs1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Bi+3]
InChIInChI=1S/C8H15N7O2S3.C6H8O7.Bi/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;7-3(8)1-6(13,5(11)12)2-4(9)10;/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;+3/p-3
InChIKeyKUEVYTAGCXZLPU-UHFFFAOYSA-K
XLogP-6.40
TPSA316.45 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.53
LogP ≤ 5-6.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bismuth;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of bismuth;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxypropane-1,2,3-tricarboxylate (CID 19108549) is bismuth;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for bismuth;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for bismuth;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxypropane-1,2,3-tricarboxylate is NC(N)=Nc1nc(CSCC/C(N)=N\S(N)(=O)=O)cs1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Bi+3].
What is the InChIKey of bismuth;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is KUEVYTAGCXZLPU-UHFFFAOYSA-K. The full InChI is InChI=1S/C8H15N7O2S3.C6H8O7.Bi/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;7-3(8)1-6(13,5(11)12)2-4(9)10;/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;+3/p-3.
What are the key properties of bismuth;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxypropane-1,2,3-tricarboxylate?
bismuth;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 735.53 g/mol, XLogP of -6.40, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bismuth;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 19108549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).