potassium 5-(3-hydroxy-7-methoxynaphthalen-2-yl)-1,1-dioxo-1λ6-thia-5-aza-2-azanidacyclopentan-3-one

C13H11KN2O5S — CID 25102798

IUPACpotassium 5-(3-hydroxy-7-methoxynaphthalen-2-yl)-1,1-dioxo-1λ6-thia-5-aza-2-azanidacyclopentan-3-one
SMILESCOc1ccc2cc(O)c(N3CC(=O)[N-]S3(=O)=O)cc2c1.[K+]
InChIInChI=1S/C13H12N2O5S.K/c1-20-10-3-2-8-6-12(16)11(5-9(8)4-10)15-7-13(17)14-21(15,18)19;/h2-6H,7H2,1H3,(H2,14,16,17);/q;+1/p-1
InChIKeyVNZJSKSPUIMEKC-UHFFFAOYSA-M
MW346.41 g/mol
LogP-1.48
Rot. Bonds2

About potassium 5-(3-hydroxy-7-methoxynaphthalen-2-yl)-1,1-dioxo-1λ6-thia-5-aza-2-azanidacyclopentan-3-one

potassium 5-(3-hydroxy-7-methoxynaphthalen-2-yl)-1,1-dioxo-1λ6-thia-5-aza-2-azanidacyclopentan-3-one (PubChem CID 25102798) has the molecular formula C13H11KN2O5S and a molecular weight of 346.41 g/mol. Its IUPAC name is potassium 5-(3-hydroxy-7-methoxynaphthalen-2-yl)-1,1-dioxo-1λ6-thia-5-aza-2-azanidacyclopentan-3-one.

Molecular Properties

Compound Namepotassium 5-(3-hydroxy-7-methoxynaphthalen-2-yl)-1,1-dioxo-1λ6-thia-5-aza-2-azanidacyclopentan-3-one
PubChem CID25102798
Molecular FormulaC13H11KN2O5S
Molecular Weight346.41 g/mol
Exact Mass346.00
IUPAC Namepotassium 5-(3-hydroxy-7-methoxynaphthalen-2-yl)-1,1-dioxo-1λ6-thia-5-aza-2-azanidacyclopentan-3-one
SMILESCOc1ccc2cc(O)c(N3CC(=O)[N-]S3(=O)=O)cc2c1.[K+]
InChIInChI=1S/C13H12N2O5S.K/c1-20-10-3-2-8-6-12(16)11(5-9(8)4-10)15-7-13(17)14-21(15,18)19;/h2-6H,7H2,1H3,(H2,14,16,17);/q;+1/p-1
InChIKeyVNZJSKSPUIMEKC-UHFFFAOYSA-M
XLogP-1.48
TPSA98.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 5-1.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-Methoxybiphenyl-3-YL)-1,2,5-thiadiazolidin-3-one 1,1-dioxide
CID 4369451
5-[1-Fluoro-3-hydroxy-7-(oxan-3-ylmethoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 153379917
4-[8-Fluoro-6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2,2-dimethylbutanenitrile
CID 153379927
5-[1-fluoro-3-hydroxy-7-[(3S)-3-hydroxybutoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155485030
5-[7-[2-(2,2-Difluorocyclopropyl)ethoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155485084
Tegeprotafib
CID 153379950
Ptpn2/1-IN-2
CID 155103226
5-[1-Fluoro-3-hydroxy-6-(3-hydroxy-3-methylbutoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103504
5-(1-Fluoro-3-hydroxynaphthalen-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 17747271
5-(3-Hydroxy-7-methoxynaphthalen-2-yl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide
CID 25102799
5-[1-Fluoro-3-hydroxy-7-(3-methylbutylamino)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103439
5-[1-Fluoro-3-hydroxy-7-(3-methylbutoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155485095

Frequently Asked Questions

What is the IUPAC name of potassium 5-(3-hydroxy-7-methoxynaphthalen-2-yl)-1,1-dioxo-1λ6-thia-5-aza-2-azanidacyclopentan-3-one?
The IUPAC name of potassium 5-(3-hydroxy-7-methoxynaphthalen-2-yl)-1,1-dioxo-1λ6-thia-5-aza-2-azanidacyclopentan-3-one (CID 25102798) is potassium 5-(3-hydroxy-7-methoxynaphthalen-2-yl)-1,1-dioxo-1λ6-thia-5-aza-2-azanidacyclopentan-3-one.
What is the SMILES notation for potassium 5-(3-hydroxy-7-methoxynaphthalen-2-yl)-1,1-dioxo-1λ6-thia-5-aza-2-azanidacyclopentan-3-one?
The canonical SMILES for potassium 5-(3-hydroxy-7-methoxynaphthalen-2-yl)-1,1-dioxo-1λ6-thia-5-aza-2-azanidacyclopentan-3-one is COc1ccc2cc(O)c(N3CC(=O)[N-]S3(=O)=O)cc2c1.[K+].
What is the InChIKey of potassium 5-(3-hydroxy-7-methoxynaphthalen-2-yl)-1,1-dioxo-1λ6-thia-5-aza-2-azanidacyclopentan-3-one?
The InChIKey is VNZJSKSPUIMEKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12N2O5S.K/c1-20-10-3-2-8-6-12(16)11(5-9(8)4-10)15-7-13(17)14-21(15,18)19;/h2-6H,7H2,1H3,(H2,14,16,17);/q;+1/p-1.
What are the key properties of potassium 5-(3-hydroxy-7-methoxynaphthalen-2-yl)-1,1-dioxo-1λ6-thia-5-aza-2-azanidacyclopentan-3-one?
potassium 5-(3-hydroxy-7-methoxynaphthalen-2-yl)-1,1-dioxo-1λ6-thia-5-aza-2-azanidacyclopentan-3-one has a molecular weight of 346.41 g/mol, XLogP of -1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-(3-hydroxy-7-methoxynaphthalen-2-yl)-1,1-dioxo-1λ6-thia-5-aza-2-azanidacyclopentan-3-one is sourced from PubChem (CID 25102798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).