bismuthane;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;1,2-dihydroxypropane-1,2,3-tricarboxylic acid

C14H26BiN7O10S3 — CID 174449369

IUPACbismuthane;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;1,2-dihydroxypropane-1,2,3-tricarboxylic acid
SMILESNC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1.O=C(O)CC(O)(C(=O)O)C(O)C(=O)O.[BiH3]
InChIInChI=1S/C8H15N7O2S3.C6H8O8.Bi.3H/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;7-2(8)1-6(14,5(12)13)3(9)4(10)11;;;;/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13);;;;
InChIKeyHLFARHOVWOQZSZ-UHFFFAOYSA-N
MW757.58 g/mol
LogP-4.23
Rot. Bonds12

About bismuthane;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;1,2-dihydroxypropane-1,2,3-tricarboxylic acid

bismuthane;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;1,2-dihydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 174449369) has the molecular formula C14H26BiN7O10S3 and a molecular weight of 757.58 g/mol. Its IUPAC name is bismuthane;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;1,2-dihydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namebismuthane;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;1,2-dihydroxypropane-1,2,3-tricarboxylic acid
PubChem CID174449369
Molecular FormulaC14H26BiN7O10S3
Molecular Weight757.58 g/mol
Exact Mass757.07
IUPAC Namebismuthane;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;1,2-dihydroxypropane-1,2,3-tricarboxylic acid
SMILESNC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1.O=C(O)CC(O)(C(=O)O)C(O)C(=O)O.[BiH3]
InChIInChI=1S/C8H15N7O2S3.C6H8O8.Bi.3H/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;7-2(8)1-6(14,5(12)13)3(9)4(10)11;;;;/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13);;;;
InChIKeyHLFARHOVWOQZSZ-UHFFFAOYSA-N
XLogP-4.23
TPSA328.19 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.58
LogP ≤ 5-4.23
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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 bismuthane;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;1,2-dihydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of bismuthane;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;1,2-dihydroxypropane-1,2,3-tricarboxylic acid (CID 174449369) is bismuthane;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;1,2-dihydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for bismuthane;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;1,2-dihydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for bismuthane;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;1,2-dihydroxypropane-1,2,3-tricarboxylic acid is NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1.O=C(O)CC(O)(C(=O)O)C(O)C(=O)O.[BiH3].
What is the InChIKey of bismuthane;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;1,2-dihydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is HLFARHOVWOQZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N7O2S3.C6H8O8.Bi.3H/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;7-2(8)1-6(14,5(12)13)3(9)4(10)11;;;;/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13);;;;.
What are the key properties of bismuthane;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;1,2-dihydroxypropane-1,2,3-tricarboxylic acid?
bismuthane;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;1,2-dihydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 757.58 g/mol, XLogP of -4.23, 12 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bismuthane;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;1,2-dihydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 174449369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).