5-(1'-fluoro-3'-phenylmethoxyspiro[1,3-dioxole-2,7'-6,8-dihydro-5H-naphthalene]-2'-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C21H19FN2O6S — CID 169225246

IUPAC5-(1'-fluoro-3'-phenylmethoxyspiro[1,3-dioxole-2,7'-6,8-dihydro-5H-naphthalene]-2'-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(OCc3ccccc3)cc3c(c2F)CC2(CC3)OC=CO2)S(=O)(=O)N1
InChIInChI=1S/C21H19FN2O6S/c22-19-16-11-21(29-8-9-30-21)7-6-15(16)10-17(28-13-14-4-2-1-3-5-14)20(19)24-12-18(25)23-31(24,26)27/h1-5,8-10H,6-7,11-13H2,(H,23,25)
InChIKeyOFUKPZWDANLYCL-UHFFFAOYSA-N
MW446.46 g/mol
LogP2.29
Rot. Bonds4

About 5-(1'-fluoro-3'-phenylmethoxyspiro[1,3-dioxole-2,7'-6,8-dihydro-5H-naphthalene]-2'-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-(1'-fluoro-3'-phenylmethoxyspiro[1,3-dioxole-2,7'-6,8-dihydro-5H-naphthalene]-2'-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 169225246) has the molecular formula C21H19FN2O6S and a molecular weight of 446.46 g/mol. Its IUPAC name is 5-(1'-fluoro-3'-phenylmethoxyspiro[1,3-dioxole-2,7'-6,8-dihydro-5H-naphthalene]-2'-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-(1'-fluoro-3'-phenylmethoxyspiro[1,3-dioxole-2,7'-6,8-dihydro-5H-naphthalene]-2'-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID169225246
Molecular FormulaC21H19FN2O6S
Molecular Weight446.46 g/mol
Exact Mass446.09
IUPAC Name5-(1'-fluoro-3'-phenylmethoxyspiro[1,3-dioxole-2,7'-6,8-dihydro-5H-naphthalene]-2'-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(OCc3ccccc3)cc3c(c2F)CC2(CC3)OC=CO2)S(=O)(=O)N1
InChIInChI=1S/C21H19FN2O6S/c22-19-16-11-21(29-8-9-30-21)7-6-15(16)10-17(28-13-14-4-2-1-3-5-14)20(19)24-12-18(25)23-31(24,26)27/h1-5,8-10H,6-7,11-13H2,(H,23,25)
InChIKeyOFUKPZWDANLYCL-UHFFFAOYSA-N
XLogP2.29
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(1'-fluoro-3'-phenylmethoxyspiro[1,3-dioxole-2,7'-6,8-dihydro-5H-naphthalene]-2'-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Related Compounds

5-[1-fluoro-7-hydroxy-7-(nitromethyl)-3-phenylmethoxy-6,8-dihydro-5H-naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 162756739
5-(7-amino-1-fluoro-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103623
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
5-(8-fluoro-6-phenylmethoxy-2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one;2,2,2-trifluoroacetic acid
CID 155103600
5-(4-bromo-2-fluoro-6-phenylmethoxy-3-prop-2-enylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103602
8-fluoro-N-(oxolan-2-ylidenemethyl)-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 162720181
N'-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylbutanimidamide
CID 155103363
5-[2-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103662
5-[2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103447
5-[7-(2-aminoethylamino)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764305
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
tert-butyl (3S)-5-fluoro-3-(4-methylpentyl)-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155618451

Frequently Asked Questions

What is the IUPAC name of 5-(1'-fluoro-3'-phenylmethoxyspiro[1,3-dioxole-2,7'-6,8-dihydro-5H-naphthalene]-2'-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-(1'-fluoro-3'-phenylmethoxyspiro[1,3-dioxole-2,7'-6,8-dihydro-5H-naphthalene]-2'-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 169225246) is 5-(1'-fluoro-3'-phenylmethoxyspiro[1,3-dioxole-2,7'-6,8-dihydro-5H-naphthalene]-2'-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-(1'-fluoro-3'-phenylmethoxyspiro[1,3-dioxole-2,7'-6,8-dihydro-5H-naphthalene]-2'-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-(1'-fluoro-3'-phenylmethoxyspiro[1,3-dioxole-2,7'-6,8-dihydro-5H-naphthalene]-2'-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(OCc3ccccc3)cc3c(c2F)CC2(CC3)OC=CO2)S(=O)(=O)N1.
What is the InChIKey of 5-(1'-fluoro-3'-phenylmethoxyspiro[1,3-dioxole-2,7'-6,8-dihydro-5H-naphthalene]-2'-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is OFUKPZWDANLYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O6S/c22-19-16-11-21(29-8-9-30-21)7-6-15(16)10-17(28-13-14-4-2-1-3-5-14)20(19)24-12-18(25)23-31(24,26)27/h1-5,8-10H,6-7,11-13H2,(H,23,25).
What are the key properties of 5-(1'-fluoro-3'-phenylmethoxyspiro[1,3-dioxole-2,7'-6,8-dihydro-5H-naphthalene]-2'-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-(1'-fluoro-3'-phenylmethoxyspiro[1,3-dioxole-2,7'-6,8-dihydro-5H-naphthalene]-2'-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 446.46 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1'-fluoro-3'-phenylmethoxyspiro[1,3-dioxole-2,7'-6,8-dihydro-5H-naphthalene]-2'-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 169225246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).