2-[4-[5-fluoro-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)-7-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetic acid

C24H19FN4O4S — CID 156799366

IUPAC2-[4-[5-fluoro-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)-7-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(-c2ccc3c(F)c(N4CC(=O)NS4)c(OCc4ccccc4)cc3c2)cn1
InChIInChI=1S/C24H19FN4O4S/c25-23-19-7-6-16(18-10-26-28(11-18)13-22(31)32)8-17(19)9-20(24(23)29-12-21(30)27-34-29)33-14-15-4-2-1-3-5-15/h1-11H,12-14H2,(H,27,30)(H,31,32)
InChIKeyYJDKFRYWLDSVJO-UHFFFAOYSA-N
MW478.51 g/mol
LogP4.01
Rot. Bonds7

About 2-[4-[5-fluoro-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)-7-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetic acid

2-[4-[5-fluoro-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)-7-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetic acid (PubChem CID 156799366) has the molecular formula C24H19FN4O4S and a molecular weight of 478.51 g/mol. Its IUPAC name is 2-[4-[5-fluoro-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)-7-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-fluoro-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)-7-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetic acid
PubChem CID156799366
Molecular FormulaC24H19FN4O4S
Molecular Weight478.51 g/mol
Exact Mass478.11
IUPAC Name2-[4-[5-fluoro-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)-7-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(-c2ccc3c(F)c(N4CC(=O)NS4)c(OCc4ccccc4)cc3c2)cn1
InChIInChI=1S/C24H19FN4O4S/c25-23-19-7-6-16(18-10-26-28(11-18)13-22(31)32)8-17(19)9-20(24(23)29-12-21(30)27-34-29)33-14-15-4-2-1-3-5-15/h1-11H,12-14H2,(H,27,30)(H,31,32)
InChIKeyYJDKFRYWLDSVJO-UHFFFAOYSA-N
XLogP4.01
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[7-[1-(3,3-dimethoxypropyl)pyrazol-4-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 156507535
6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalene-2-carboxylic acid
CID 156507761
5-(6-amino-1-fluoro-3-hydroxynaphthalen-2-yl)-1,2,5-thiadiazolidin-3-one
CID 156517360
4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-phenylmethoxyaniline
CID 171921778
2-[4-[2-(2-phenylethoxy)phenyl]pyrazol-1-yl]acetic acid
CID 167783840
2-[4-(4-hydroxyphenyl)pyrazol-1-yl]acetic acid
CID 84735122
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
2-(4-thiophen-3-ylpyrazol-1-yl)acetic acid
CID 121213998
2-[4-[(3-fluorophenyl)methoxy]pyrazol-1-yl]acetic acid
CID 117234298
5-[7-(2-aminoethoxy)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 156799011
benzyl 2-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]acetate
CID 172877635

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-fluoro-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)-7-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-fluoro-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)-7-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetic acid (CID 156799366) is 2-[4-[5-fluoro-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)-7-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-fluoro-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)-7-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-fluoro-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)-7-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(-c2ccc3c(F)c(N4CC(=O)NS4)c(OCc4ccccc4)cc3c2)cn1.
What is the InChIKey of 2-[4-[5-fluoro-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)-7-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetic acid?
The InChIKey is YJDKFRYWLDSVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O4S/c25-23-19-7-6-16(18-10-26-28(11-18)13-22(31)32)8-17(19)9-20(24(23)29-12-21(30)27-34-29)33-14-15-4-2-1-3-5-15/h1-11H,12-14H2,(H,27,30)(H,31,32).
What are the key properties of 2-[4-[5-fluoro-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)-7-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetic acid?
2-[4-[5-fluoro-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)-7-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetic acid has a molecular weight of 478.51 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-fluoro-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)-7-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 156799366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).