zinc;2-(carboxymethyl)-2-hydroxybutanedioate;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide

C14H21N7O9S3Zn — CID 19755487

IUPACzinc;2-(carboxymethyl)-2-hydroxybutanedioate;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
SMILESNC(N)=Nc1nc(CSCC/C(N)=N\S(N)(=O)=O)cs1.O=C([O-])CC(O)(CC(=O)O)C(=O)[O-].[Zn+2]
InChIInChI=1S/C8H15N7O2S3.C6H8O7.Zn/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;;+2/p-2
InChIKeyZKCGYDJRDVMVOF-UHFFFAOYSA-L
MW592.95 g/mol
LogP-4.69
Rot. Bonds12

About zinc;2-(carboxymethyl)-2-hydroxybutanedioate;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide

zinc;2-(carboxymethyl)-2-hydroxybutanedioate;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide (PubChem CID 19755487) has the molecular formula C14H21N7O9S3Zn and a molecular weight of 592.95 g/mol. Its IUPAC name is zinc;2-(carboxymethyl)-2-hydroxybutanedioate;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide.

Molecular Properties

Compound Namezinc;2-(carboxymethyl)-2-hydroxybutanedioate;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
PubChem CID19755487
Molecular FormulaC14H21N7O9S3Zn
Molecular Weight592.95 g/mol
Exact Mass590.99
IUPAC Namezinc;2-(carboxymethyl)-2-hydroxybutanedioate;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
SMILESNC(N)=Nc1nc(CSCC/C(N)=N\S(N)(=O)=O)cs1.O=C([O-])CC(O)(CC(=O)O)C(=O)[O-].[Zn+2]
InChIInChI=1S/C8H15N7O2S3.C6H8O7.Zn/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;;+2/p-2
InChIKeyZKCGYDJRDVMVOF-UHFFFAOYSA-L
XLogP-4.69
TPSA313.62 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.95
LogP ≤ 5-4.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of zinc;2-(carboxymethyl)-2-hydroxybutanedioate;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The IUPAC name of zinc;2-(carboxymethyl)-2-hydroxybutanedioate;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide (CID 19755487) is zinc;2-(carboxymethyl)-2-hydroxybutanedioate;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide.
What is the SMILES notation for zinc;2-(carboxymethyl)-2-hydroxybutanedioate;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The canonical SMILES for zinc;2-(carboxymethyl)-2-hydroxybutanedioate;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide is NC(N)=Nc1nc(CSCC/C(N)=N\S(N)(=O)=O)cs1.O=C([O-])CC(O)(CC(=O)O)C(=O)[O-].[Zn+2].
What is the InChIKey of zinc;2-(carboxymethyl)-2-hydroxybutanedioate;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The InChIKey is ZKCGYDJRDVMVOF-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H15N7O2S3.C6H8O7.Zn/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;;+2/p-2.
What are the key properties of zinc;2-(carboxymethyl)-2-hydroxybutanedioate;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
zinc;2-(carboxymethyl)-2-hydroxybutanedioate;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide has a molecular weight of 592.95 g/mol, XLogP of -4.69, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2-(carboxymethyl)-2-hydroxybutanedioate;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide is sourced from PubChem (CID 19755487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).