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

C12H19N7O6S3 — CID 56652724

IUPAC(Z)-but-2-enedioic acid;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)/C=C\C(=O)O
InChIInChI=1S/C8H15N7O2S3.C4H4O4/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;5-3(6)1-2-4(7)8/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVXXSBOCXDVSFOD-BTJKTKAUSA-N
MW453.53 g/mol
LogP-1.06
Rot. Bonds9

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

(Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide (PubChem CID 56652724) has the molecular formula C12H19N7O6S3 and a molecular weight of 453.53 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
PubChem CID56652724
Molecular FormulaC12H19N7O6S3
Molecular Weight453.53 g/mol
Exact Mass453.06
IUPAC Name(Z)-but-2-enedioic acid;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)/C=C\C(=O)O
InChIInChI=1S/C8H15N7O2S3.C4H4O4/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;5-3(6)1-2-4(7)8/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVXXSBOCXDVSFOD-BTJKTKAUSA-N
XLogP-1.06
TPSA250.43 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.53
LogP ≤ 5-1.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The IUPAC name of (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide (CID 56652724) is (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The canonical SMILES for (Z)-but-2-enedioic acid;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)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The InChIKey is VXXSBOCXDVSFOD-BTJKTKAUSA-N. The full InChI is InChI=1S/C8H15N7O2S3.C4H4O4/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;5-3(6)1-2-4(7)8/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
(Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide has a molecular weight of 453.53 g/mol, XLogP of -1.06, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide is sourced from PubChem (CID 56652724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).