4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzoic acid

C17H15FN2O6S — CID 170052315

IUPAC4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzoic acid
SMILESCOc1ccc(COc2cc(C(=O)O)cc(F)c2N2CC(=O)NS2=O)cc1
InChIInChI=1S/C17H15FN2O6S/c1-25-12-4-2-10(3-5-12)9-26-14-7-11(17(22)23)6-13(18)16(14)20-8-15(21)19-27(20)24/h2-7H,8-9H2,1H3,(H,19,21)(H,22,23)
InChIKeyIWAMOCQANQUYQQ-UHFFFAOYSA-N
MW394.38 g/mol
LogP1.63
Rot. Bonds6

About 4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzoic acid

4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzoic acid (PubChem CID 170052315) has the molecular formula C17H15FN2O6S and a molecular weight of 394.38 g/mol. Its IUPAC name is 4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzoic acid
PubChem CID170052315
Molecular FormulaC17H15FN2O6S
Molecular Weight394.38 g/mol
Exact Mass394.06
IUPAC Name4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzoic acid
SMILESCOc1ccc(COc2cc(C(=O)O)cc(F)c2N2CC(=O)NS2=O)cc1
InChIInChI=1S/C17H15FN2O6S/c1-25-12-4-2-10(3-5-12)9-26-14-7-11(17(22)23)6-13(18)16(14)20-8-15(21)19-27(20)24/h2-7H,8-9H2,1H3,(H,19,21)(H,22,23)
InChIKeyIWAMOCQANQUYQQ-UHFFFAOYSA-N
XLogP1.63
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzoic acid with MolForge

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Related Compounds

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-aminoethoxy)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 156799011
1-[2,4-difluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-2-oxotriazolidin-2-ium-4-one;ethane
CID 169120023
4-(2,4-dioxotriazolidin-2-ium-1-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzaldehyde;rutherfordium;sulfanide
CID 169119859
1-[4,5-difluoro-2-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 71248787
6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1H-quinoline-3-carboxylic acid
CID 118451648
2-[4-[7-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-6-phenylmethoxynaphthalen-2-yl]pyrazol-1-yl]acetaldehyde
CID 156799175
3,5-difluoro-4-[(4-fluorophenyl)methoxy]benzoic acid
CID 79887700
1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoethanone
CID 118460276
3-fluoro-4-methyl-5-phenylmethoxybenzoic acid
CID 67217575
3-fluoro-4-[(3-methoxyphenyl)methoxy]benzoic acid
CID 28604689
4-[(3,5-dimethoxyphenoxy)methyl]benzoic acid
CID 43238029

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzoic acid?
The IUPAC name of 4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzoic acid (CID 170052315) is 4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzoic acid.
What is the SMILES notation for 4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzoic acid?
The canonical SMILES for 4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzoic acid is COc1ccc(COc2cc(C(=O)O)cc(F)c2N2CC(=O)NS2=O)cc1.
What is the InChIKey of 4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzoic acid?
The InChIKey is IWAMOCQANQUYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O6S/c1-25-12-4-2-10(3-5-12)9-26-14-7-11(17(22)23)6-13(18)16(14)20-8-15(21)19-27(20)24/h2-7H,8-9H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzoic acid?
4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzoic acid has a molecular weight of 394.38 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxo-1,2,5-thiadiazolidin-2-yl)-3-fluoro-5-[(4-methoxyphenyl)methoxy]benzoic acid is sourced from PubChem (CID 170052315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).