3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid

C28H24F2N2O5S — CID 58854304

IUPAC3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc(F)ccc2OCc2ccc(F)cc2)n1-c1cc(C(=O)O)cc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C28H24F2N2O5S/c1-18-3-9-26(25-15-22(30)8-10-27(25)37-17-19-4-6-21(29)7-5-19)32(18)24-14-20(28(33)34)13-23(16-24)31-11-2-12-38(31,35)36/h3-10,13-16H,2,11-12,17H2,1H3,(H,33,34)
InChIKeyQZEGDYBKMSHBGR-UHFFFAOYSA-N
MW538.57 g/mol
LogP5.55
Rot. Bonds7

About 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid

3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid (PubChem CID 58854304) has the molecular formula C28H24F2N2O5S and a molecular weight of 538.57 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
PubChem CID58854304
Molecular FormulaC28H24F2N2O5S
Molecular Weight538.57 g/mol
Exact Mass538.14
IUPAC Name3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid
SMILESCc1ccc(-c2cc(F)ccc2OCc2ccc(F)cc2)n1-c1cc(C(=O)O)cc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C28H24F2N2O5S/c1-18-3-9-26(25-15-22(30)8-10-27(25)37-17-19-4-6-21(29)7-5-19)32(18)24-14-20(28(33)34)13-23(16-24)31-11-2-12-38(31,35)36/h3-10,13-16H,2,11-12,17H2,1H3,(H,33,34)
InChIKeyQZEGDYBKMSHBGR-UHFFFAOYSA-N
XLogP5.55
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The IUPAC name of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid (CID 58854304) is 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid is Cc1ccc(-c2cc(F)ccc2OCc2ccc(F)cc2)n1-c1cc(C(=O)O)cc(N2CCCS2(=O)=O)c1.
What is the InChIKey of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
The InChIKey is QZEGDYBKMSHBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N2O5S/c1-18-3-9-26(25-15-22(30)8-10-27(25)37-17-19-4-6-21(29)7-5-19)32(18)24-14-20(28(33)34)13-23(16-24)31-11-2-12-38(31,35)36/h3-10,13-16H,2,11-12,17H2,1H3,(H,33,34).
What are the key properties of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid?
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid has a molecular weight of 538.57 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-[2-[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 58854304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).