2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide

C19H18F3N5O3S — CID 173478775

IUPAC2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide
SMILESCN(C)C(=O)c1cccc(Nc2n[s+]([O-])[nH]/c2=N\[C@@H](c2ccccc2)C(F)(F)F)c1O
InChIInChI=1S/C19H18F3N5O3S/c1-27(2)18(29)12-9-6-10-13(14(12)28)23-16-17(26-31(30)25-16)24-15(19(20,21)22)11-7-4-3-5-8-11/h3-10,15,28H,1-2H3,(H,23,25)(H,24,26)/t15-,31?/m0/s1
InChIKeyLFOHIGCUPOELIK-NENZQZOMSA-N
MW453.45 g/mol
LogP3.49
Rot. Bonds5

About 2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide

2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide (PubChem CID 173478775) has the molecular formula C19H18F3N5O3S and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide.

Molecular Properties

Compound Name2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide
PubChem CID173478775
Molecular FormulaC19H18F3N5O3S
Molecular Weight453.45 g/mol
Exact Mass453.11
IUPAC Name2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide
SMILESCN(C)C(=O)c1cccc(Nc2n[s+]([O-])[nH]/c2=N\[C@@H](c2ccccc2)C(F)(F)F)c1O
InChIInChI=1S/C19H18F3N5O3S/c1-27(2)18(29)12-9-6-10-13(14(12)28)23-16-17(26-31(30)25-16)24-15(19(20,21)22)11-7-4-3-5-8-11/h3-10,15,28H,1-2H3,(H,23,25)(H,24,26)/t15-,31?/m0/s1
InChIKeyLFOHIGCUPOELIK-NENZQZOMSA-N
XLogP3.49
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-N,N-dimethyl-3-[[1-oxido-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide?
The IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide (CID 173478775) is 2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide.
What is the SMILES notation for 2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide?
The canonical SMILES for 2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide is CN(C)C(=O)c1cccc(Nc2n[s+]([O-])[nH]/c2=N\[C@@H](c2ccccc2)C(F)(F)F)c1O.
What is the InChIKey of 2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide?
The InChIKey is LFOHIGCUPOELIK-NENZQZOMSA-N. The full InChI is InChI=1S/C19H18F3N5O3S/c1-27(2)18(29)12-9-6-10-13(14(12)28)23-16-17(26-31(30)25-16)24-15(19(20,21)22)11-7-4-3-5-8-11/h3-10,15,28H,1-2H3,(H,23,25)(H,24,26)/t15-,31?/m0/s1.
What are the key properties of 2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide?
2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide has a molecular weight of 453.45 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide is sourced from PubChem (CID 173478775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).