5-[[4-[[(2S)-1-[(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C35H36N2O5S — CID 57139337

IUPAC5-[[4-[[(2S)-1-[(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1oc2c(C)c(C)c(OCc3ccccc3)c(C)c2c1CN1CCC[C@H]1COc1ccc(C=C2SC(=O)NC2=O)cc1
InChIInChI=1S/C35H36N2O5S/c1-21-22(2)33-31(23(3)32(21)41-19-26-9-6-5-7-10-26)29(24(4)42-33)18-37-16-8-11-27(37)20-40-28-14-12-25(13-15-28)17-30-34(38)36-35(39)43-30/h5-7,9-10,12-15,17,27H,8,11,16,18-20H2,1-4H3,(H,36,38,39)/t27-/m0/s1
InChIKeyCTXRFUVSISAOKT-MHZLTWQESA-N
MW596.75 g/mol
LogP7.61
Rot. Bonds9

About 5-[[4-[[(2S)-1-[(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[4-[[(2S)-1-[(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 57139337) has the molecular formula C35H36N2O5S and a molecular weight of 596.75 g/mol. Its IUPAC name is 5-[[4-[[(2S)-1-[(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[[(2S)-1-[(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID57139337
Molecular FormulaC35H36N2O5S
Molecular Weight596.75 g/mol
Exact Mass596.23
IUPAC Name5-[[4-[[(2S)-1-[(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1oc2c(C)c(C)c(OCc3ccccc3)c(C)c2c1CN1CCC[C@H]1COc1ccc(C=C2SC(=O)NC2=O)cc1
InChIInChI=1S/C35H36N2O5S/c1-21-22(2)33-31(23(3)32(21)41-19-26-9-6-5-7-10-26)29(24(4)42-33)18-37-16-8-11-27(37)20-40-28-14-12-25(13-15-28)17-30-34(38)36-35(39)43-30/h5-7,9-10,12-15,17,27H,8,11,16,18-20H2,1-4H3,(H,36,38,39)/t27-/m0/s1
InChIKeyCTXRFUVSISAOKT-MHZLTWQESA-N
XLogP7.61
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.75
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(2S)-1-[(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[[(2S)-1-[(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 57139337) is 5-[[4-[[(2S)-1-[(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[[(2S)-1-[(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[[(2S)-1-[(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1oc2c(C)c(C)c(OCc3ccccc3)c(C)c2c1CN1CCC[C@H]1COc1ccc(C=C2SC(=O)NC2=O)cc1.
What is the InChIKey of 5-[[4-[[(2S)-1-[(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is CTXRFUVSISAOKT-MHZLTWQESA-N. The full InChI is InChI=1S/C35H36N2O5S/c1-21-22(2)33-31(23(3)32(21)41-19-26-9-6-5-7-10-26)29(24(4)42-33)18-37-16-8-11-27(37)20-40-28-14-12-25(13-15-28)17-30-34(38)36-35(39)43-30/h5-7,9-10,12-15,17,27H,8,11,16,18-20H2,1-4H3,(H,36,38,39)/t27-/m0/s1.
What are the key properties of 5-[[4-[[(2S)-1-[(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[4-[[(2S)-1-[(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 596.75 g/mol, XLogP of 7.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[(2S)-1-[(2,4,6,7-tetramethyl-5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 57139337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).