(Z)-but-2-enedioic acid;3-[[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide

C13H22N6O6S3 — CID 54587066

IUPAC(Z)-but-2-enedioic acid;3-[[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
SMILESCN(C)Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C9H18N6O2S3.C4H4O4/c1-15(2)13-9-12-7(6-19-9)5-18-4-3-8(10)14-20(11,16)17;5-3(6)1-2-4(7)8/h6H,3-5H2,1-2H3,(H2,10,14)(H,12,13)(H2,11,16,17);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNDBXYKFQCOBNCY-BTJKTKAUSA-N
MW454.56 g/mol
LogP-0.07
Rot. Bonds10

About (Z)-but-2-enedioic acid;3-[[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide

(Z)-but-2-enedioic acid;3-[[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide (PubChem CID 54587066) has the molecular formula C13H22N6O6S3 and a molecular weight of 454.56 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-[[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-[[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
PubChem CID54587066
Molecular FormulaC13H22N6O6S3
Molecular Weight454.56 g/mol
Exact Mass454.08
IUPAC Name(Z)-but-2-enedioic acid;3-[[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
SMILESCN(C)Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C9H18N6O2S3.C4H4O4/c1-15(2)13-9-12-7(6-19-9)5-18-4-3-8(10)14-20(11,16)17;5-3(6)1-2-4(7)8/h6H,3-5H2,1-2H3,(H2,10,14)(H,12,13)(H2,11,16,17);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNDBXYKFQCOBNCY-BTJKTKAUSA-N
XLogP-0.07
TPSA201.30 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 5-0.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;3-[[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The IUPAC name of (Z)-but-2-enedioic acid;3-[[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide (CID 54587066) is (Z)-but-2-enedioic acid;3-[[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-[[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The canonical SMILES for (Z)-but-2-enedioic acid;3-[[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide is CN(C)Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;3-[[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The InChIKey is NDBXYKFQCOBNCY-BTJKTKAUSA-N. The full InChI is InChI=1S/C9H18N6O2S3.C4H4O4/c1-15(2)13-9-12-7(6-19-9)5-18-4-3-8(10)14-20(11,16)17;5-3(6)1-2-4(7)8/h6H,3-5H2,1-2H3,(H2,10,14)(H,12,13)(H2,11,16,17);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;3-[[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
(Z)-but-2-enedioic acid;3-[[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide has a molecular weight of 454.56 g/mol, XLogP of -0.07, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-[[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide is sourced from PubChem (CID 54587066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).