2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzonitrile

C17H17N5O3S — CID 173479429

IUPAC2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzonitrile
SMILESCC[C@@H](/N=c1\[nH][s+]([O-])nc1Nc1cccc(C#N)c1O)c1ccc(C)o1
InChIInChI=1S/C17H17N5O3S/c1-3-12(14-8-7-10(2)25-14)19-16-17(22-26(24)21-16)20-13-6-4-5-11(9-18)15(13)23/h4-8,12,23H,3H2,1-2H3,(H,19,21)(H,20,22)/t12-,26?/m1/s1
InChIKeyLIMKNCZOMRLEGN-ISZNTPMXSA-N
MW371.42 g/mol
LogP3.41
Rot. Bonds5

About 2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzonitrile

2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzonitrile (PubChem CID 173479429) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzonitrile
PubChem CID173479429
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Name2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzonitrile
SMILESCC[C@@H](/N=c1\[nH][s+]([O-])nc1Nc1cccc(C#N)c1O)c1ccc(C)o1
InChIInChI=1S/C17H17N5O3S/c1-3-12(14-8-7-10(2)25-14)19-16-17(22-26(24)21-16)20-13-6-4-5-11(9-18)15(13)23/h4-8,12,23H,3H2,1-2H3,(H,19,21)(H,20,22)/t12-,26?/m1/s1
InChIKeyLIMKNCZOMRLEGN-ISZNTPMXSA-N
XLogP3.41
TPSA133.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzonitrile?
The IUPAC name of 2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzonitrile (CID 173479429) is 2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzonitrile?
The canonical SMILES for 2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzonitrile is CC[C@@H](/N=c1\[nH][s+]([O-])nc1Nc1cccc(C#N)c1O)c1ccc(C)o1.
What is the InChIKey of 2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzonitrile?
The InChIKey is LIMKNCZOMRLEGN-ISZNTPMXSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-3-12(14-8-7-10(2)25-14)19-16-17(22-26(24)21-16)20-13-6-4-5-11(9-18)15(13)23/h4-8,12,23H,3H2,1-2H3,(H,19,21)(H,20,22)/t12-,26?/m1/s1.
What are the key properties of 2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzonitrile?
2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzonitrile has a molecular weight of 371.42 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzonitrile is sourced from PubChem (CID 173479429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).