1-[4-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;but-2-enedioic acid

C15H19F3N8O5S3 — CID 173402800

IUPAC1-[4-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;but-2-enedioic acid
SMILESN/C(=N\CC(F)(F)F)Nc1nc(CSCC/N=c2\[nH][s+]([O-])nc2N)cs1.O=C(O)C=CC(=O)O
InChIInChI=1S/C11H15F3N8OS3.C4H4O4/c12-11(13,14)5-18-9(16)20-10-19-6(4-25-10)3-24-2-1-17-8-7(15)21-26(23)22-8;5-3(6)1-2-4(7)8/h4H,1-3,5H2,(H2,15,21)(H,17,22)(H3,16,18,19,20);1-2H,(H,5,6)(H,7,8)
InChIKeyHDDAMWMSFACNMU-UHFFFAOYSA-N
MW544.56 g/mol
LogP1.01
Rot. Bonds9

About 1-[4-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;but-2-enedioic acid

1-[4-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;but-2-enedioic acid (PubChem CID 173402800) has the molecular formula C15H19F3N8O5S3 and a molecular weight of 544.56 g/mol. Its IUPAC name is 1-[4-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;but-2-enedioic acid.

Molecular Properties

Compound Name1-[4-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;but-2-enedioic acid
PubChem CID173402800
Molecular FormulaC15H19F3N8O5S3
Molecular Weight544.56 g/mol
Exact Mass544.06
IUPAC Name1-[4-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;but-2-enedioic acid
SMILESN/C(=N\CC(F)(F)F)Nc1nc(CSCC/N=c2\[nH][s+]([O-])nc2N)cs1.O=C(O)C=CC(=O)O
InChIInChI=1S/C11H15F3N8OS3.C4H4O4/c12-11(13,14)5-18-9(16)20-10-19-6(4-25-10)3-24-2-1-17-8-7(15)21-26(23)22-8;5-3(6)1-2-4(7)8/h4H,1-3,5H2,(H2,15,21)(H,17,22)(H3,16,18,19,20);1-2H,(H,5,6)(H,7,8)
InChIKeyHDDAMWMSFACNMU-UHFFFAOYSA-N
XLogP1.01
TPSA228.02 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 51.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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 1-[4-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;but-2-enedioic acid?
The IUPAC name of 1-[4-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;but-2-enedioic acid (CID 173402800) is 1-[4-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;but-2-enedioic acid.
What is the SMILES notation for 1-[4-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;but-2-enedioic acid?
The canonical SMILES for 1-[4-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;but-2-enedioic acid is N/C(=N\CC(F)(F)F)Nc1nc(CSCC/N=c2\[nH][s+]([O-])nc2N)cs1.O=C(O)C=CC(=O)O.
What is the InChIKey of 1-[4-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;but-2-enedioic acid?
The InChIKey is HDDAMWMSFACNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N8OS3.C4H4O4/c12-11(13,14)5-18-9(16)20-10-19-6(4-25-10)3-24-2-1-17-8-7(15)21-26(23)22-8;5-3(6)1-2-4(7)8/h4H,1-3,5H2,(H2,15,21)(H,17,22)(H3,16,18,19,20);1-2H,(H,5,6)(H,7,8).
What are the key properties of 1-[4-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;but-2-enedioic acid?
1-[4-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;but-2-enedioic acid has a molecular weight of 544.56 g/mol, XLogP of 1.01, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine;but-2-enedioic acid is sourced from PubChem (CID 173402800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).