2-[3-[6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]propyl]benzonitrile

C22H19N3O4S — CID 91090339

IUPAC2-[3-[6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]propyl]benzonitrile
SMILESN#Cc1ccccc1CCCc1ccc2cc(O)c(N3C=C(O)NS3(=O)=O)cc2c1
InChIInChI=1S/C22H19N3O4S/c23-13-18-6-2-1-5-16(18)7-3-4-15-8-9-17-12-21(26)20(11-19(17)10-15)25-14-22(27)24-30(25,28)29/h1-2,5-6,8-12,14,24,26-27H,3-4,7H2
InChIKeyZADHJHXYPJLMSY-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.60
Rot. Bonds5

About 2-[3-[6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]propyl]benzonitrile

2-[3-[6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]propyl]benzonitrile (PubChem CID 91090339) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-[3-[6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]propyl]benzonitrile.

Molecular Properties

Compound Name2-[3-[6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]propyl]benzonitrile
PubChem CID91090339
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name2-[3-[6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]propyl]benzonitrile
SMILESN#Cc1ccccc1CCCc1ccc2cc(O)c(N3C=C(O)NS3(=O)=O)cc2c1
InChIInChI=1S/C22H19N3O4S/c23-13-18-6-2-1-5-16(18)7-3-4-15-8-9-17-12-21(26)20(11-19(17)10-15)25-14-22(27)24-30(25,28)29/h1-2,5-6,8-12,14,24,26-27H,3-4,7H2
InChIKeyZADHJHXYPJLMSY-UHFFFAOYSA-N
XLogP3.60
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-hydroxy-7-(3-phenylpropyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90763645
4-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]butanenitrile
CID 91376646
2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-4-methylbenzonitrile
CID 91240558
[6-(3-cyanobutyl)-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl] 2,2-dimethylpropanoate
CID 91324417
4-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzoic acid
CID 91020999
4-[7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]-2-methylbutanenitrile
CID 91413222
2-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzonitrile;4-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzonitrile
CID 158121834
3-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6-[2-(2-methoxyphenyl)ethyl]naphthalen-2-ol
CID 141174413
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
2-[3-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]phenyl]acetonitrile
CID 91600856
5-[2-hydroxy-5-(7-hydroxy-6,6-dimethylheptyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91406534
5-[3-hydroxy-7-(oxolan-3-yl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91291422

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]propyl]benzonitrile?
The IUPAC name of 2-[3-[6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]propyl]benzonitrile (CID 91090339) is 2-[3-[6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]propyl]benzonitrile.
What is the SMILES notation for 2-[3-[6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]propyl]benzonitrile?
The canonical SMILES for 2-[3-[6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]propyl]benzonitrile is N#Cc1ccccc1CCCc1ccc2cc(O)c(N3C=C(O)NS3(=O)=O)cc2c1.
What is the InChIKey of 2-[3-[6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]propyl]benzonitrile?
The InChIKey is ZADHJHXYPJLMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c23-13-18-6-2-1-5-16(18)7-3-4-15-8-9-17-12-21(26)20(11-19(17)10-15)25-14-22(27)24-30(25,28)29/h1-2,5-6,8-12,14,24,26-27H,3-4,7H2.
What are the key properties of 2-[3-[6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]propyl]benzonitrile?
2-[3-[6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]propyl]benzonitrile has a molecular weight of 421.48 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]propyl]benzonitrile is sourced from PubChem (CID 91090339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).