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

C13H20N6O6S3 — CID 70576445

IUPAC(Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylsulfonylpropanimidamide
SMILESCS(=O)(=O)N=C(N)CCSCc1csc(N=C(N)N)n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C9H16N6O2S3.C4H4O4/c1-20(16,17)15-7(10)2-3-18-4-6-5-19-9(13-6)14-8(11)12;5-3(6)1-2-4(7)8/h5H,2-4H2,1H3,(H2,10,15)(H4,11,12,13,14);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyYQADOLQHJHVILH-BTJKTKAUSA-N
MW452.54 g/mol
LogP-0.30
Rot. Bonds9

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

(Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylsulfonylpropanimidamide (PubChem CID 70576445) has the molecular formula C13H20N6O6S3 and a molecular weight of 452.54 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylsulfonylpropanimidamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylsulfonylpropanimidamide
PubChem CID70576445
Molecular FormulaC13H20N6O6S3
Molecular Weight452.54 g/mol
Exact Mass452.06
IUPAC Name(Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylsulfonylpropanimidamide
SMILESCS(=O)(=O)N=C(N)CCSCc1csc(N=C(N)N)n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C9H16N6O2S3.C4H4O4/c1-20(16,17)15-7(10)2-3-18-4-6-5-19-9(13-6)14-8(11)12;5-3(6)1-2-4(7)8/h5H,2-4H2,1H3,(H2,10,15)(H4,11,12,13,14);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyYQADOLQHJHVILH-BTJKTKAUSA-N
XLogP-0.30
TPSA224.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 5-0.30
H-Bond Donors ≤ 55
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'-methylsulfonylpropanimidamide?
The IUPAC name of (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylsulfonylpropanimidamide (CID 70576445) is (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylsulfonylpropanimidamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylsulfonylpropanimidamide?
The canonical SMILES for (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylsulfonylpropanimidamide is CS(=O)(=O)N=C(N)CCSCc1csc(N=C(N)N)n1.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'-methylsulfonylpropanimidamide?
The InChIKey is YQADOLQHJHVILH-BTJKTKAUSA-N. The full InChI is InChI=1S/C9H16N6O2S3.C4H4O4/c1-20(16,17)15-7(10)2-3-18-4-6-5-19-9(13-6)14-8(11)12;5-3(6)1-2-4(7)8/h5H,2-4H2,1H3,(H2,10,15)(H4,11,12,13,14);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'-methylsulfonylpropanimidamide?
(Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylsulfonylpropanimidamide has a molecular weight of 452.54 g/mol, XLogP of -0.30, 9 rotatable bonds, 5 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'-methylsulfonylpropanimidamide is sourced from PubChem (CID 70576445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).