N-amino-N'-[4-[2-(methanesulfonamidomethylideneamino)ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanimidamide;but-2-enedioic acid

C13H20N6O6S3 — CID 173403246

IUPACN-amino-N'-[4-[2-(methanesulfonamidomethylideneamino)ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanimidamide;but-2-enedioic acid
SMILESCS(=O)(=O)N/C=N/CCSCc1csc(N=CNN)n1.O=C(O)C=CC(=O)O
InChIInChI=1S/C9H16N6O2S3.C4H4O4/c1-20(16,17)14-6-11-2-3-18-4-8-5-19-9(15-8)12-7-13-10;5-3(6)1-2-4(7)8/h5-7H,2-4,10H2,1H3,(H,11,14)(H,12,13,15);1-2H,(H,5,6)(H,7,8)
InChIKeyPJEWGRRKOUVECO-UHFFFAOYSA-N
MW452.54 g/mol
LogP-0.21
Rot. Bonds11

About N-amino-N'-[4-[2-(methanesulfonamidomethylideneamino)ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanimidamide;but-2-enedioic acid

N-amino-N'-[4-[2-(methanesulfonamidomethylideneamino)ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanimidamide;but-2-enedioic acid (PubChem CID 173403246) has the molecular formula C13H20N6O6S3 and a molecular weight of 452.54 g/mol. Its IUPAC name is N-amino-N'-[4-[2-(methanesulfonamidomethylideneamino)ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanimidamide;but-2-enedioic acid.

Molecular Properties

Compound NameN-amino-N'-[4-[2-(methanesulfonamidomethylideneamino)ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanimidamide;but-2-enedioic acid
PubChem CID173403246
Molecular FormulaC13H20N6O6S3
Molecular Weight452.54 g/mol
Exact Mass452.06
IUPAC NameN-amino-N'-[4-[2-(methanesulfonamidomethylideneamino)ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanimidamide;but-2-enedioic acid
SMILESCS(=O)(=O)N/C=N/CCSCc1csc(N=CNN)n1.O=C(O)C=CC(=O)O
InChIInChI=1S/C9H16N6O2S3.C4H4O4/c1-20(16,17)14-6-11-2-3-18-4-8-5-19-9(15-8)12-7-13-10;5-3(6)1-2-4(7)8/h5-7H,2-4,10H2,1H3,(H,11,14)(H,12,13,15);1-2H,(H,5,6)(H,7,8)
InChIKeyPJEWGRRKOUVECO-UHFFFAOYSA-N
XLogP-0.21
TPSA196.43 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 5-0.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 N-amino-N'-[4-[2-(methanesulfonamidomethylideneamino)ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanimidamide;but-2-enedioic acid?
The IUPAC name of N-amino-N'-[4-[2-(methanesulfonamidomethylideneamino)ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanimidamide;but-2-enedioic acid (CID 173403246) is N-amino-N'-[4-[2-(methanesulfonamidomethylideneamino)ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanimidamide;but-2-enedioic acid.
What is the SMILES notation for N-amino-N'-[4-[2-(methanesulfonamidomethylideneamino)ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanimidamide;but-2-enedioic acid?
The canonical SMILES for N-amino-N'-[4-[2-(methanesulfonamidomethylideneamino)ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanimidamide;but-2-enedioic acid is CS(=O)(=O)N/C=N/CCSCc1csc(N=CNN)n1.O=C(O)C=CC(=O)O.
What is the InChIKey of N-amino-N'-[4-[2-(methanesulfonamidomethylideneamino)ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanimidamide;but-2-enedioic acid?
The InChIKey is PJEWGRRKOUVECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O2S3.C4H4O4/c1-20(16,17)14-6-11-2-3-18-4-8-5-19-9(15-8)12-7-13-10;5-3(6)1-2-4(7)8/h5-7H,2-4,10H2,1H3,(H,11,14)(H,12,13,15);1-2H,(H,5,6)(H,7,8).
What are the key properties of N-amino-N'-[4-[2-(methanesulfonamidomethylideneamino)ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanimidamide;but-2-enedioic acid?
N-amino-N'-[4-[2-(methanesulfonamidomethylideneamino)ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanimidamide;but-2-enedioic acid has a molecular weight of 452.54 g/mol, XLogP of -0.21, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-[4-[2-(methanesulfonamidomethylideneamino)ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanimidamide;but-2-enedioic acid is sourced from PubChem (CID 173403246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).