6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalene-2-carboxylic acid

C20H17FN2O6S — CID 156507761

IUPAC6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalene-2-carboxylic acid
SMILESO=C1CN(c2c(OCc3ccccc3)cc3cc(C(=O)O)ccc3c2F)S(O)(O)N1
InChIInChI=1S/C20H17FN2O6S/c21-18-15-7-6-13(20(25)26)8-14(15)9-16(29-11-12-4-2-1-3-5-12)19(18)23-10-17(24)22-30(23,27)28/h1-9,27-28H,10-11H2,(H,22,24)(H,25,26)
InChIKeyVOHXDUJKJOKESS-UHFFFAOYSA-N
MW432.43 g/mol
LogP3.77
Rot. Bonds5

About 6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalene-2-carboxylic acid

6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalene-2-carboxylic acid (PubChem CID 156507761) has the molecular formula C20H17FN2O6S and a molecular weight of 432.43 g/mol. Its IUPAC name is 6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalene-2-carboxylic acid
PubChem CID156507761
Molecular FormulaC20H17FN2O6S
Molecular Weight432.43 g/mol
Exact Mass432.08
IUPAC Name6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalene-2-carboxylic acid
SMILESO=C1CN(c2c(OCc3ccccc3)cc3cc(C(=O)O)ccc3c2F)S(O)(O)N1
InChIInChI=1S/C20H17FN2O6S/c21-18-15-7-6-13(20(25)26)8-14(15)9-16(29-11-12-4-2-1-3-5-12)19(18)23-10-17(24)22-30(23,27)28/h1-9,27-28H,10-11H2,(H,22,24)(H,25,26)
InChIKeyVOHXDUJKJOKESS-UHFFFAOYSA-N
XLogP3.77
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate
CID 155618368
N-[6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalen-2-yl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetamide
CID 156507412
tert-butyl 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]piperazine-1-carboxylate
CID 156508013
N-[6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalen-2-yl]-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propanamide
CID 156507794
5-[7-(2-aminoethylamino)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764305
5-[7-[1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764352
5-[7-[2-(dimethylamino)ethoxy]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764476
5-[1-fluoro-3-phenylmethoxy-7-(1,2,3,6-tetrahydropyridin-4-yl)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764370
N'-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetyl]-5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalene-2-carbohydrazide
CID 156507563
N-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pentanamide
CID 162720197
(3R)-5-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-3-hydroxy-3-methylpentanenitrile
CID 156506320
5-(4-bromo-2-fluoro-6-phenylmethoxy-3-prop-2-enylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103602

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalene-2-carboxylic acid?
The IUPAC name of 6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalene-2-carboxylic acid (CID 156507761) is 6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalene-2-carboxylic acid?
The canonical SMILES for 6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalene-2-carboxylic acid is O=C1CN(c2c(OCc3ccccc3)cc3cc(C(=O)O)ccc3c2F)S(O)(O)N1.
What is the InChIKey of 6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalene-2-carboxylic acid?
The InChIKey is VOHXDUJKJOKESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O6S/c21-18-15-7-6-13(20(25)26)8-14(15)9-16(29-11-12-4-2-1-3-5-12)19(18)23-10-17(24)22-30(23,27)28/h1-9,27-28H,10-11H2,(H,22,24)(H,25,26).
What are the key properties of 6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalene-2-carboxylic acid?
6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalene-2-carboxylic acid has a molecular weight of 432.43 g/mol, XLogP of 3.77, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 156507761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).