2-[1-fluoro-7-(4-hydroxybutoxy)-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde

C24H25FN2O6S — CID 156799192

IUPAC2-[1-fluoro-7-(4-hydroxybutoxy)-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
SMILESO=CC1CNS(=O)(=O)N1c1c(OCc2ccccc2)cc2ccc(OCCCCO)cc2c1F
InChIInChI=1S/C24H25FN2O6S/c25-23-21-13-20(32-11-5-4-10-28)9-8-18(21)12-22(33-16-17-6-2-1-3-7-17)24(23)27-19(15-29)14-26-34(27,30)31/h1-3,6-9,12-13,15,19,26,28H,4-5,10-11,14,16H2
InChIKeyHEYNBPXYMPKHLP-UHFFFAOYSA-N
MW488.54 g/mol
LogP2.93
Rot. Bonds10

About 2-[1-fluoro-7-(4-hydroxybutoxy)-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde

2-[1-fluoro-7-(4-hydroxybutoxy)-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde (PubChem CID 156799192) has the molecular formula C24H25FN2O6S and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-[1-fluoro-7-(4-hydroxybutoxy)-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde.

Molecular Properties

Compound Name2-[1-fluoro-7-(4-hydroxybutoxy)-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
PubChem CID156799192
Molecular FormulaC24H25FN2O6S
Molecular Weight488.54 g/mol
Exact Mass488.14
IUPAC Name2-[1-fluoro-7-(4-hydroxybutoxy)-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
SMILESO=CC1CNS(=O)(=O)N1c1c(OCc2ccccc2)cc2ccc(OCCCCO)cc2c1F
InChIInChI=1S/C24H25FN2O6S/c25-23-21-13-20(32-11-5-4-10-28)9-8-18(21)12-22(33-16-17-6-2-1-3-7-17)24(23)27-19(15-29)14-26-34(27,30)31/h1-3,6-9,12-13,15,19,26,28H,4-5,10-11,14,16H2
InChIKeyHEYNBPXYMPKHLP-UHFFFAOYSA-N
XLogP2.93
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[8-fluoro-6-phenylmethoxy-7-(1,1,5-trioxo-1,2,5-thiadiazolidin-5-ium-2-yl)naphthalen-2-yl]oxybutanal
CID 156798946
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-(dimethylamino)ethoxy]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764476
(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-aminoethoxy)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 156799011
[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 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-[7-(2-aminoethylamino)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764305
tert-butyl 2-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxyacetate
CID 156517782
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
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-(1-cyclopropylsulfonylpiperidin-3-yl)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764291

Frequently Asked Questions

What is the IUPAC name of 2-[1-fluoro-7-(4-hydroxybutoxy)-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The IUPAC name of 2-[1-fluoro-7-(4-hydroxybutoxy)-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde (CID 156799192) is 2-[1-fluoro-7-(4-hydroxybutoxy)-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde.
What is the SMILES notation for 2-[1-fluoro-7-(4-hydroxybutoxy)-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The canonical SMILES for 2-[1-fluoro-7-(4-hydroxybutoxy)-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde is O=CC1CNS(=O)(=O)N1c1c(OCc2ccccc2)cc2ccc(OCCCCO)cc2c1F.
What is the InChIKey of 2-[1-fluoro-7-(4-hydroxybutoxy)-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The InChIKey is HEYNBPXYMPKHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O6S/c25-23-21-13-20(32-11-5-4-10-28)9-8-18(21)12-22(33-16-17-6-2-1-3-7-17)24(23)27-19(15-29)14-26-34(27,30)31/h1-3,6-9,12-13,15,19,26,28H,4-5,10-11,14,16H2.
What are the key properties of 2-[1-fluoro-7-(4-hydroxybutoxy)-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
2-[1-fluoro-7-(4-hydroxybutoxy)-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde has a molecular weight of 488.54 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-fluoro-7-(4-hydroxybutoxy)-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde is sourced from PubChem (CID 156799192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).