[5-benzyl-3-fluoro-2-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl] benzoate

C22H17FN2O5S — CID 91079553

IUPAC[5-benzyl-3-fluoro-2-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl] benzoate
SMILESO=C(Oc1cc(Cc2ccccc2)cc(F)c1N1C=C(O)NS1(=O)=O)c1ccccc1
InChIInChI=1S/C22H17FN2O5S/c23-18-12-16(11-15-7-3-1-4-8-15)13-19(30-22(27)17-9-5-2-6-10-17)21(18)25-14-20(26)24-31(25,28)29/h1-10,12-14,24,26H,11H2
InChIKeyHWHDPXZDICWCPE-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.65
Rot. Bonds5

About [5-benzyl-3-fluoro-2-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl] benzoate

[5-benzyl-3-fluoro-2-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl] benzoate (PubChem CID 91079553) has the molecular formula C22H17FN2O5S and a molecular weight of 440.45 g/mol. Its IUPAC name is [5-benzyl-3-fluoro-2-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl] benzoate.

Molecular Properties

Compound Name[5-benzyl-3-fluoro-2-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl] benzoate
PubChem CID91079553
Molecular FormulaC22H17FN2O5S
Molecular Weight440.45 g/mol
Exact Mass440.08
IUPAC Name[5-benzyl-3-fluoro-2-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl] benzoate
SMILESO=C(Oc1cc(Cc2ccccc2)cc(F)c1N1C=C(O)NS1(=O)=O)c1ccccc1
InChIInChI=1S/C22H17FN2O5S/c23-18-12-16(11-15-7-3-1-4-8-15)13-19(30-22(27)17-9-5-2-6-10-17)21(18)25-14-20(26)24-31(25,28)29/h1-10,12-14,24,26H,11H2
InChIKeyHWHDPXZDICWCPE-UHFFFAOYSA-N
XLogP3.65
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-ethyl-2-fluoro-6-hydroxyphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91265488
5-(5-benzyl-2-phenylmethoxyphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91349833
[3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6,6-dimethyl-7,8-dihydro-5H-naphthalen-2-yl] benzoate
CID 91487907
2-benzyl-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-1-phenylpropan-1-one
CID 91142226
4-[8-fluoro-6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]butanoic acid
CID 91386011
5-[4-[(3-chlorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 123399069
(3,5-difluoro-4-methylphenyl) 4-[[4-(3,4,5-trifluorophenoxy)carbonylphenyl]methyl]benzoate
CID 145100529
[3-benzoyloxy-2-iodo-5-(2-phenylethyl)phenyl] benzoate
CID 24766894
diphenyl-[3-(2,3,4,5-tetrafluorophenoxy)carbonylphenyl]sulfanium
CID 171721648
[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] benzoate
CID 23593069
(2-hydroxyphenyl) 4-fluorobenzoate
CID 91711747
(3,4,5-trifluorophenyl) 3-[4-(4-phenylmethoxybenzoyl)oxybenzoyl]oxybenzoate
CID 142737532

Frequently Asked Questions

What is the IUPAC name of [5-benzyl-3-fluoro-2-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl] benzoate?
The IUPAC name of [5-benzyl-3-fluoro-2-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl] benzoate (CID 91079553) is [5-benzyl-3-fluoro-2-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl] benzoate.
What is the SMILES notation for [5-benzyl-3-fluoro-2-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl] benzoate?
The canonical SMILES for [5-benzyl-3-fluoro-2-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl] benzoate is O=C(Oc1cc(Cc2ccccc2)cc(F)c1N1C=C(O)NS1(=O)=O)c1ccccc1.
What is the InChIKey of [5-benzyl-3-fluoro-2-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl] benzoate?
The InChIKey is HWHDPXZDICWCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O5S/c23-18-12-16(11-15-7-3-1-4-8-15)13-19(30-22(27)17-9-5-2-6-10-17)21(18)25-14-20(26)24-31(25,28)29/h1-10,12-14,24,26H,11H2.
What are the key properties of [5-benzyl-3-fluoro-2-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl] benzoate?
[5-benzyl-3-fluoro-2-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl] benzoate has a molecular weight of 440.45 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzyl-3-fluoro-2-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl] benzoate is sourced from PubChem (CID 91079553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).