tert-butyl 2-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxyacetate

C25H25FN2O6S — CID 156517782

IUPACtert-butyl 2-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxyacetate
SMILESCC(C)(C)OC(=O)COc1ccc2cc(OCc3ccccc3)c(N3CC(=O)NS3=O)c(F)c2c1
InChIInChI=1S/C25H25FN2O6S/c1-25(2,3)34-22(30)15-32-18-10-9-17-11-20(33-14-16-7-5-4-6-8-16)24(23(26)19(17)12-18)28-13-21(29)27-35(28)31/h4-12H,13-15H2,1-3H3,(H,27,29)
InChIKeyFFKRANYYZFYKBK-UHFFFAOYSA-N
MW500.55 g/mol
LogP3.79
Rot. Bonds7

About tert-butyl 2-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxyacetate

tert-butyl 2-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxyacetate (PubChem CID 156517782) has the molecular formula C25H25FN2O6S and a molecular weight of 500.55 g/mol. Its IUPAC name is tert-butyl 2-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxyacetate
PubChem CID156517782
Molecular FormulaC25H25FN2O6S
Molecular Weight500.55 g/mol
Exact Mass500.14
IUPAC Nametert-butyl 2-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxyacetate
SMILESCC(C)(C)OC(=O)COc1ccc2cc(OCc3ccccc3)c(N3CC(=O)NS3=O)c(F)c2c1
InChIInChI=1S/C25H25FN2O6S/c1-25(2,3)34-22(30)15-32-18-10-9-17-11-20(33-14-16-7-5-4-6-8-16)24(23(26)19(17)12-18)28-13-21(29)27-35(28)31/h4-12H,13-15H2,1-3H3,(H,27,29)
InChIKeyFFKRANYYZFYKBK-UHFFFAOYSA-N
XLogP3.79
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[7-(2-aminoethoxy)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 156799011
2-[4-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetaldehyde
CID 156799175
4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzoic acid
CID 170052315
tert-butyl (3Z)-3-[[4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-phenylmethoxyphenyl]methylidene]pyrrolidine-1-carboxylate
CID 172608152
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
5-[1-fluoro-3-hydroxy-7-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 153379937
[4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2-hydroxy-2-methylbutyl] methanesulfonate
CID 156506602
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
tert-butyl 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155764380
(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-[7-[2-(dimethylamino)ethoxy]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764476
tert-butyl 4-[[6-[2-[3-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-2-fluoro-4-phenylmethoxyphenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfanyl]piperidine-1-carboxylate
CID 176675172

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxyacetate (CID 156517782) is tert-butyl 2-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxyacetate is CC(C)(C)OC(=O)COc1ccc2cc(OCc3ccccc3)c(N3CC(=O)NS3=O)c(F)c2c1.
What is the InChIKey of tert-butyl 2-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxyacetate?
The InChIKey is FFKRANYYZFYKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O6S/c1-25(2,3)34-22(30)15-32-18-10-9-17-11-20(33-14-16-7-5-4-6-8-16)24(23(26)19(17)12-18)28-13-21(29)27-35(28)31/h4-12H,13-15H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl 2-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxyacetate?
tert-butyl 2-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxyacetate has a molecular weight of 500.55 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxyacetate is sourced from PubChem (CID 156517782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).