2-(2,5-dioxopyrrolidin-1-yl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid

C24H20FNO5S — CID 172820602

IUPAC2-(2,5-dioxopyrrolidin-1-yl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
SMILESCC1=C(C(C(=O)O)N2C(=O)CCC2=O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1
InChIInChI=1S/C24H20FNO5S/c1-13-18(11-14-3-6-16(7-4-14)32(2)31)17-8-5-15(25)12-19(17)22(13)23(24(29)30)26-20(27)9-10-21(26)28/h3-8,11-12,23H,9-10H2,1-2H3,(H,29,30)/b18-11-
InChIKeyUECWEIWJIIMLRR-WQRHYEAKSA-N
MW453.49 g/mol
LogP3.49
Rot. Bonds5

About 2-(2,5-dioxopyrrolidin-1-yl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid

2-(2,5-dioxopyrrolidin-1-yl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid (PubChem CID 172820602) has the molecular formula C24H20FNO5S and a molecular weight of 453.49 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
PubChem CID172820602
Molecular FormulaC24H20FNO5S
Molecular Weight453.49 g/mol
Exact Mass453.10
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
SMILESCC1=C(C(C(=O)O)N2C(=O)CCC2=O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1
InChIInChI=1S/C24H20FNO5S/c1-13-18(11-14-3-6-16(7-4-14)32(2)31)17-8-5-15(25)12-19(17)22(13)23(24(29)30)26-20(27)9-10-21(26)28/h3-8,11-12,23H,9-10H2,1-2H3,(H,29,30)/b18-11-
InChIKeyUECWEIWJIIMLRR-WQRHYEAKSA-N
XLogP3.49
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2S)-2-acetamido-3-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-4-methylsulfanylbutanoic acid
CID 91458390
sodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride
CID 173001656
(1E)-3-ethyl-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene;propane
CID 144634993
CID 174051324
CID 174051324
ethane;1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propan-2-one
CID 177352787
2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-2-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]acetic acid
CID 122589271
2-fluoro-2-[2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
CID 154218934
ethane;2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid;2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
CID 163443022
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;sulfosulfamic acid
CID 175012912
(2S)-1-[2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 41010218
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid
CID 10089492
trimethylsilyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 5366714

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid (CID 172820602) is 2-(2,5-dioxopyrrolidin-1-yl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid is CC1=C(C(C(=O)O)N2C(=O)CCC2=O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid?
The InChIKey is UECWEIWJIIMLRR-WQRHYEAKSA-N. The full InChI is InChI=1S/C24H20FNO5S/c1-13-18(11-14-3-6-16(7-4-14)32(2)31)17-8-5-15(25)12-19(17)22(13)23(24(29)30)26-20(27)9-10-21(26)28/h3-8,11-12,23H,9-10H2,1-2H3,(H,29,30)/b18-11-.
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid?
2-(2,5-dioxopyrrolidin-1-yl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid has a molecular weight of 453.49 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid is sourced from PubChem (CID 172820602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).