5-[4-[(2,5-difluorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

C15H12F2N2O4S — CID 91511346

IUPAC5-[4-[(2,5-difluorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESO=S1(=O)NC(O)=CN1c1ccc(Cc2cc(F)ccc2F)cc1O
InChIInChI=1S/C15H12F2N2O4S/c16-11-2-3-12(17)10(7-11)5-9-1-4-13(14(20)6-9)19-8-15(21)18-24(19,22)23/h1-4,6-8,18,20-21H,5H2
InChIKeyVNQJWGVNZJKMBX-UHFFFAOYSA-N
MW354.33 g/mol
LogP2.27
Rot. Bonds3

About 5-[4-[(2,5-difluorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

5-[4-[(2,5-difluorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 91511346) has the molecular formula C15H12F2N2O4S and a molecular weight of 354.33 g/mol. Its IUPAC name is 5-[4-[(2,5-difluorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

Compound Name5-[4-[(2,5-difluorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
PubChem CID91511346
Molecular FormulaC15H12F2N2O4S
Molecular Weight354.33 g/mol
Exact Mass354.05
IUPAC Name5-[4-[(2,5-difluorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESO=S1(=O)NC(O)=CN1c1ccc(Cc2cc(F)ccc2F)cc1O
InChIInChI=1S/C15H12F2N2O4S/c16-11-2-3-12(17)10(7-11)5-9-1-4-13(14(20)6-9)19-8-15(21)18-24(19,22)23/h1-4,6-8,18,20-21H,5H2
InChIKeyVNQJWGVNZJKMBX-UHFFFAOYSA-N
XLogP2.27
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90884599
5-[4-[(3-chlorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 123399069
5-[2-hydroxy-4-(methylsulfanylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91183795
2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methylbenzonitrile
CID 91240558
methyl 2-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]acetate
CID 91054010
N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methylphenyl]methanesulfonamide
CID 90736194
4-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzoic acid
CID 91020999
5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90895549
5-[2-hydroxy-4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91302559
5-(4-ethyl-2-fluoro-6-hydroxyphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91265488
5-[2-hydroxy-4-(1-hydroxyethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91097665
tert-butyl N-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]carbamate
CID 90737777

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2,5-difluorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The IUPAC name of 5-[4-[(2,5-difluorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 91511346) is 5-[4-[(2,5-difluorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.
What is the SMILES notation for 5-[4-[(2,5-difluorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The canonical SMILES for 5-[4-[(2,5-difluorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is O=S1(=O)NC(O)=CN1c1ccc(Cc2cc(F)ccc2F)cc1O.
What is the InChIKey of 5-[4-[(2,5-difluorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The InChIKey is VNQJWGVNZJKMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O4S/c16-11-2-3-12(17)10(7-11)5-9-1-4-13(14(20)6-9)19-8-15(21)18-24(19,22)23/h1-4,6-8,18,20-21H,5H2.
What are the key properties of 5-[4-[(2,5-difluorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
5-[4-[(2,5-difluorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 354.33 g/mol, XLogP of 2.27, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2,5-difluorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 91511346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).