5-[3-hydroxy-7-[2-(4-methoxyphenyl)ethyl]naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

C21H20N2O5S — CID 91197488

IUPAC5-[3-hydroxy-7-[2-(4-methoxyphenyl)ethyl]naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESCOc1ccc(CCc2ccc3cc(O)c(N4C=C(O)NS4(=O)=O)cc3c2)cc1
InChIInChI=1S/C21H20N2O5S/c1-28-18-8-5-14(6-9-18)2-3-15-4-7-16-12-20(24)19(11-17(16)10-15)23-13-21(25)22-29(23,26)27/h4-13,22,24-25H,2-3H2,1H3
InChIKeyOAWAVTNZTBRCDN-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.35
Rot. Bonds5

About 5-[3-hydroxy-7-[2-(4-methoxyphenyl)ethyl]naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

5-[3-hydroxy-7-[2-(4-methoxyphenyl)ethyl]naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 91197488) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 5-[3-hydroxy-7-[2-(4-methoxyphenyl)ethyl]naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

Compound Name5-[3-hydroxy-7-[2-(4-methoxyphenyl)ethyl]naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
PubChem CID91197488
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name5-[3-hydroxy-7-[2-(4-methoxyphenyl)ethyl]naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESCOc1ccc(CCc2ccc3cc(O)c(N4C=C(O)NS4(=O)=O)cc3c2)cc1
InChIInChI=1S/C21H20N2O5S/c1-28-18-8-5-14(6-9-18)2-3-15-4-7-16-12-20(24)19(11-17(16)10-15)23-13-21(25)22-29(23,26)27/h4-13,22,24-25H,2-3H2,1H3
InChIKeyOAWAVTNZTBRCDN-UHFFFAOYSA-N
XLogP3.35
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[3-hydroxy-7-[2-(4-methoxyphenyl)ethyl]naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzoic acid
CID 91020999
3-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-6-[2-(2-methoxyphenyl)ethyl]naphthalen-2-ol
CID 141174413
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
5-[3-hydroxy-7-(oxolan-3-yl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91291422
4-[7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]-2-methylbutanenitrile
CID 91413222
5-[2-hydroxy-5-(7-hydroxy-6,6-dimethylheptyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91406534
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
methyl 2-[2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]acetate
CID 91054010
5-(3-hydroxy-6-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90848262
5-[4-[(2,5-difluorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91511346
5-[2-hydroxy-4-(1-hydroxyethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91097665

Frequently Asked Questions

What is the IUPAC name of 5-[3-hydroxy-7-[2-(4-methoxyphenyl)ethyl]naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The IUPAC name of 5-[3-hydroxy-7-[2-(4-methoxyphenyl)ethyl]naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 91197488) is 5-[3-hydroxy-7-[2-(4-methoxyphenyl)ethyl]naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.
What is the SMILES notation for 5-[3-hydroxy-7-[2-(4-methoxyphenyl)ethyl]naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The canonical SMILES for 5-[3-hydroxy-7-[2-(4-methoxyphenyl)ethyl]naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is COc1ccc(CCc2ccc3cc(O)c(N4C=C(O)NS4(=O)=O)cc3c2)cc1.
What is the InChIKey of 5-[3-hydroxy-7-[2-(4-methoxyphenyl)ethyl]naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The InChIKey is OAWAVTNZTBRCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-28-18-8-5-14(6-9-18)2-3-15-4-7-16-12-20(24)19(11-17(16)10-15)23-13-21(25)22-29(23,26)27/h4-13,22,24-25H,2-3H2,1H3.
What are the key properties of 5-[3-hydroxy-7-[2-(4-methoxyphenyl)ethyl]naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
5-[3-hydroxy-7-[2-(4-methoxyphenyl)ethyl]naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 412.47 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-hydroxy-7-[2-(4-methoxyphenyl)ethyl]naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 91197488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).