3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid;ethane;prop-1-yne

C33H33BrF2N2O5S — CID 142835444

IUPAC3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid;ethane;prop-1-yne
SMILESC#CC.CC.Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cc(C(=O)O)cc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C28H23BrF2N2O5S.C3H4.C2H6/c1-17-3-7-26(24-13-20(29)5-8-27(24)38-16-18-4-6-21(30)14-25(18)31)33(17)23-12-19(28(34)35)11-22(15-23)32-9-2-10-39(32,36)37;1-3-2;1-2/h3-8,11-15H,2,9-10,16H2,1H3,(H,34,35);1H,2H3;1-2H3
InChIKeyHWMFRFWTGIXNNJ-UHFFFAOYSA-N
MW687.60 g/mol
LogP7.98
Rot. Bonds7

About 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid;ethane;prop-1-yne

3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid;ethane;prop-1-yne (PubChem CID 142835444) has the molecular formula C33H33BrF2N2O5S and a molecular weight of 687.60 g/mol. Its IUPAC name is 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid;ethane;prop-1-yne.

Molecular Properties

Compound Name3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid;ethane;prop-1-yne
PubChem CID142835444
Molecular FormulaC33H33BrF2N2O5S
Molecular Weight687.60 g/mol
Exact Mass686.13
IUPAC Name3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid;ethane;prop-1-yne
SMILESC#CC.CC.Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cc(C(=O)O)cc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C28H23BrF2N2O5S.C3H4.C2H6/c1-17-3-7-26(24-13-20(29)5-8-27(24)38-16-18-4-6-21(30)14-25(18)31)33(17)23-12-19(28(34)35)11-22(15-23)32-9-2-10-39(32,36)37;1-3-2;1-2/h3-8,11-15H,2,9-10,16H2,1H3,(H,34,35);1H,2H3;1-2H3
InChIKeyHWMFRFWTGIXNNJ-UHFFFAOYSA-N
XLogP7.98
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.60
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid;ethane;prop-1-yne?
The IUPAC name of 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid;ethane;prop-1-yne (CID 142835444) is 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid;ethane;prop-1-yne.
What is the SMILES notation for 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid;ethane;prop-1-yne?
The canonical SMILES for 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid;ethane;prop-1-yne is C#CC.CC.Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cc(C(=O)O)cc(N2CCCS2(=O)=O)c1.
What is the InChIKey of 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid;ethane;prop-1-yne?
The InChIKey is HWMFRFWTGIXNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrF2N2O5S.C3H4.C2H6/c1-17-3-7-26(24-13-20(29)5-8-27(24)38-16-18-4-6-21(30)14-25(18)31)33(17)23-12-19(28(34)35)11-22(15-23)32-9-2-10-39(32,36)37;1-3-2;1-2/h3-8,11-15H,2,9-10,16H2,1H3,(H,34,35);1H,2H3;1-2H3.
What are the key properties of 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid;ethane;prop-1-yne?
3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid;ethane;prop-1-yne has a molecular weight of 687.60 g/mol, XLogP of 7.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid;ethane;prop-1-yne is sourced from PubChem (CID 142835444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).