2-[4-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetaldehyde

C24H19FN4O4S — CID 156799175

IUPAC2-[4-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetaldehyde
SMILESO=CCn1cc(-c2ccc3cc(OCc4ccccc4)c(N4CC(=O)NS4=O)c(F)c3c2)cn1
InChIInChI=1S/C24H19FN4O4S/c25-23-20-10-17(19-12-26-28(13-19)8-9-30)6-7-18(20)11-21(33-15-16-4-2-1-3-5-16)24(23)29-14-22(31)27-34(29)32/h1-7,9-13H,8,14-15H2,(H,27,31)
InChIKeyYNHSVYUXKDRJOU-UHFFFAOYSA-N
MW478.51 g/mol
LogP3.14
Rot. Bonds7

About 2-[4-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetaldehyde

2-[4-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetaldehyde (PubChem CID 156799175) has the molecular formula C24H19FN4O4S and a molecular weight of 478.51 g/mol. Its IUPAC name is 2-[4-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetaldehyde
PubChem CID156799175
Molecular FormulaC24H19FN4O4S
Molecular Weight478.51 g/mol
Exact Mass478.11
IUPAC Name2-[4-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetaldehyde
SMILESO=CCn1cc(-c2ccc3cc(OCc4ccccc4)c(N4CC(=O)NS4=O)c(F)c3c2)cn1
InChIInChI=1S/C24H19FN4O4S/c25-23-20-10-17(19-12-26-28(13-19)8-9-30)6-7-18(20)11-21(33-15-16-4-2-1-3-5-16)24(23)29-14-22(31)27-34(29)32/h1-7,9-13H,8,14-15H2,(H,27,31)
InChIKeyYNHSVYUXKDRJOU-UHFFFAOYSA-N
XLogP3.14
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
tert-butyl 2-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]oxyacetate
CID 156517782
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
2-[4-[5-fluoro-6-(4-oxo-1,2,5-thiadiazolidin-2-yl)-7-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetic acid
CID 156799366
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
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
5-[7-(2-aminoethylamino)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764305
3-[[3-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]sulfonyl]propyl methanesulfonate
CID 156506642
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
5-[1-fluoro-7-[1-[(4-nitrophenyl)methylsulfonyl]-2,5-dihydropyrrol-3-yl]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764430
5-[1-fluoro-3-hydroxy-7-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 153379937

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetaldehyde?
The IUPAC name of 2-[4-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetaldehyde (CID 156799175) is 2-[4-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetaldehyde is O=CCn1cc(-c2ccc3cc(OCc4ccccc4)c(N4CC(=O)NS4=O)c(F)c3c2)cn1.
What is the InChIKey of 2-[4-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetaldehyde?
The InChIKey is YNHSVYUXKDRJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O4S/c25-23-20-10-17(19-12-26-28(13-19)8-9-30)6-7-18(20)11-21(33-15-16-4-2-1-3-5-16)24(23)29-14-22(31)27-34(29)32/h1-7,9-13H,8,14-15H2,(H,27,31).
What are the key properties of 2-[4-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetaldehyde?
2-[4-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetaldehyde has a molecular weight of 478.51 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetaldehyde is sourced from PubChem (CID 156799175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).