methyl 5-[[3-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate

C23H22N2O5S — CID 126394079

IUPACmethyl 5-[[3-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
SMILESCC[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)C1=O
InChIInChI=1S/C23H22N2O5S/c1-4-14(2)25-21(26)20(31-23(25)28)11-15-12-24(18-8-6-5-7-17(15)18)13-16-9-10-19(30-16)22(27)29-3/h5-12,14H,4,13H2,1-3H3/b20-11+/t14-/m0/s1
InChIKeyBWOHYUNMZRYGHZ-HXJASHHUSA-N
MW438.51 g/mol
LogP4.90
Rot. Bonds6

About methyl 5-[[3-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate

methyl 5-[[3-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate (PubChem CID 126394079) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is methyl 5-[[3-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
PubChem CID126394079
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Namemethyl 5-[[3-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
SMILESCC[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)C1=O
InChIInChI=1S/C23H22N2O5S/c1-4-14(2)25-21(26)20(31-23(25)28)11-15-12-24(18-8-6-5-7-17(15)18)13-16-9-10-19(30-16)22(27)29-3/h5-12,14H,4,13H2,1-3H3/b20-11+/t14-/m0/s1
InChIKeyBWOHYUNMZRYGHZ-HXJASHHUSA-N
XLogP4.90
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[[3-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[3-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398796
methyl 3-[[3-[(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoate
CID 3593448
methyl 5-[[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126395296
methyl 5-[[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398157
methyl 5-[[(5E)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 6370576
(5E)-3-[(2R)-butan-2-yl]-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126025685
(5E)-3-[(2S)-butan-2-yl]-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126025690
methyl 5-[[5-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 4545290
methyl 5-[[(5E)-2,4-dioxo-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 6371319
methyl 5-[[(5E)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126392435
(5E)-3-[(2R)-butan-2-yl]-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126020675
methyl (2S)-2-[(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126072945

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[3-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate (CID 126394079) is methyl 5-[[3-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[3-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate is CC[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)C1=O.
What is the InChIKey of methyl 5-[[3-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate?
The InChIKey is BWOHYUNMZRYGHZ-HXJASHHUSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-4-14(2)25-21(26)20(31-23(25)28)11-15-12-24(18-8-6-5-7-17(15)18)13-16-9-10-19(30-16)22(27)29-3/h5-12,14H,4,13H2,1-3H3/b20-11+/t14-/m0/s1.
What are the key properties of methyl 5-[[3-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[3-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126394079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).