5-[2-hydroxy-4-(2-hydroxyhexyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

C14H20N2O5S — CID 90789763

IUPAC5-[2-hydroxy-4-(2-hydroxyhexyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESCCCCC(O)Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C14H20N2O5S/c1-2-3-4-11(17)7-10-5-6-12(13(18)8-10)16-9-14(19)15-22(16,20)21/h5-6,8-9,11,15,17-19H,2-4,7H2,1H3
InChIKeyQTISMZMFPXQXBO-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.50
Rot. Bonds6

About 5-[2-hydroxy-4-(2-hydroxyhexyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

5-[2-hydroxy-4-(2-hydroxyhexyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 90789763) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 5-[2-hydroxy-4-(2-hydroxyhexyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

Compound Name5-[2-hydroxy-4-(2-hydroxyhexyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
PubChem CID90789763
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name5-[2-hydroxy-4-(2-hydroxyhexyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESCCCCC(O)Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C14H20N2O5S/c1-2-3-4-11(17)7-10-5-6-12(13(18)8-10)16-9-14(19)15-22(16,20)21/h5-6,8-9,11,15,17-19H,2-4,7H2,1H3
InChIKeyQTISMZMFPXQXBO-UHFFFAOYSA-N
XLogP1.50
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-hydroxy-4-(methylsulfanylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91183795
4-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]butanenitrile
CID 91376646
(2S)-2-(benzenesulfonamido)-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-pentylpropanamide
CID 91410364
5-[2-hydroxy-4-(1-hydroxyethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91097665
4-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzoic acid
CID 91020999
5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90884599
[4-ethyl-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide
CID 90937223
methyl 2-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]acetate
CID 91054010
2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methylbenzonitrile
CID 91240558
N-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methylphenyl]methanesulfonamide
CID 90736194
[6-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl] methanesulfonate
CID 91019997
5-[3-hydroxy-7-(3-phenylpropyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90763645

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-4-(2-hydroxyhexyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The IUPAC name of 5-[2-hydroxy-4-(2-hydroxyhexyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 90789763) is 5-[2-hydroxy-4-(2-hydroxyhexyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.
What is the SMILES notation for 5-[2-hydroxy-4-(2-hydroxyhexyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The canonical SMILES for 5-[2-hydroxy-4-(2-hydroxyhexyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is CCCCC(O)Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1.
What is the InChIKey of 5-[2-hydroxy-4-(2-hydroxyhexyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The InChIKey is QTISMZMFPXQXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-2-3-4-11(17)7-10-5-6-12(13(18)8-10)16-9-14(19)15-22(16,20)21/h5-6,8-9,11,15,17-19H,2-4,7H2,1H3.
What are the key properties of 5-[2-hydroxy-4-(2-hydroxyhexyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
5-[2-hydroxy-4-(2-hydroxyhexyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 328.39 g/mol, XLogP of 1.50, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-4-(2-hydroxyhexyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 90789763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).