5-[7-(2-aminoethoxy)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one

C21H20FN3O4S — CID 156799011

IUPAC5-[7-(2-aminoethoxy)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESNCCOc1ccc2cc(OCc3ccccc3)c(N3CC(=O)NS3=O)c(F)c2c1
InChIInChI=1S/C21H20FN3O4S/c22-20-17-11-16(28-9-8-23)7-6-15(17)10-18(29-13-14-4-2-1-3-5-14)21(20)25-12-19(26)24-30(25)27/h1-7,10-11H,8-9,12-13,23H2,(H,24,26)
InChIKeyKTNZFEMQEYMWHZ-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.41
Rot. Bonds7

About 5-[7-(2-aminoethoxy)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one

5-[7-(2-aminoethoxy)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 156799011) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is 5-[7-(2-aminoethoxy)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[7-(2-aminoethoxy)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID156799011
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC Name5-[7-(2-aminoethoxy)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESNCCOc1ccc2cc(OCc3ccccc3)c(N3CC(=O)NS3=O)c(F)c2c1
InChIInChI=1S/C21H20FN3O4S/c22-20-17-11-16(28-9-8-23)7-6-15(17)10-18(29-13-14-4-2-1-3-5-14)21(20)25-12-19(26)24-30(25)27/h1-7,10-11H,8-9,12-13,23H2,(H,24,26)
InChIKeyKTNZFEMQEYMWHZ-UHFFFAOYSA-N
XLogP2.41
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[7-(2-aminoethoxy)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one with MolForge

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Related Compounds

tert-butyl 2-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxyacetate
CID 156517782
2-[4-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetaldehyde
CID 156799175
5-[6-(2-aminoethoxy)-1-fluoro-3-hydroxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 156798349
5-[1-fluoro-3-hydroxy-7-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 153379937
4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzoic acid
CID 170052315
5-[7-[2-(dimethylamino)ethoxy]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764476
2-[1-fluoro-3-phenylmethoxy-7-[2-(propan-2-ylamino)ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 162690217
5-[7-(2-aminoethylamino)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764305
[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
(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
2-[1-fluoro-7-(4-hydroxybutoxy)-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
CID 156799192
4-[8-fluoro-6-phenylmethoxy-7-(1,1,5-trioxo-1,2,5-thiadiazolidin-5-ium-2-yl)naphthalen-2-yl]oxybutanal
CID 156798946

Frequently Asked Questions

What is the IUPAC name of 5-[7-(2-aminoethoxy)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[7-(2-aminoethoxy)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 156799011) is 5-[7-(2-aminoethoxy)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[7-(2-aminoethoxy)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[7-(2-aminoethoxy)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one is NCCOc1ccc2cc(OCc3ccccc3)c(N3CC(=O)NS3=O)c(F)c2c1.
What is the InChIKey of 5-[7-(2-aminoethoxy)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is KTNZFEMQEYMWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c22-20-17-11-16(28-9-8-23)7-6-15(17)10-18(29-13-14-4-2-1-3-5-14)21(20)25-12-19(26)24-30(25)27/h1-7,10-11H,8-9,12-13,23H2,(H,24,26).
What are the key properties of 5-[7-(2-aminoethoxy)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[7-(2-aminoethoxy)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 429.47 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(2-aminoethoxy)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 156799011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).