methyl (2S)-2-[(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C23H19FN2O4S — CID 126110284

IUPACmethyl (2S)-2-[(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C1=O
InChIInChI=1S/C23H19FN2O4S/c1-14(22(28)30-2)26-21(27)20(31-23(26)29)11-16-13-25(19-10-6-4-8-17(16)19)12-15-7-3-5-9-18(15)24/h3-11,13-14H,12H2,1-2H3/b20-11+/t14-/m0/s1
InChIKeyHXKDKOHIPHWIKG-HXJASHHUSA-N
MW438.48 g/mol
LogP4.43
Rot. Bonds5

About methyl (2S)-2-[(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

methyl (2S)-2-[(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126110284) has the molecular formula C23H19FN2O4S and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl (2S)-2-[(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID126110284
Molecular FormulaC23H19FN2O4S
Molecular Weight438.48 g/mol
Exact Mass438.10
IUPAC Namemethyl (2S)-2-[(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C1=O
InChIInChI=1S/C23H19FN2O4S/c1-14(22(28)30-2)26-21(27)20(31-23(26)29)11-16-13-25(19-10-6-4-8-17(16)19)12-15-7-3-5-9-18(15)24/h3-11,13-14H,12H2,1-2H3/b20-11+/t14-/m0/s1
InChIKeyHXKDKOHIPHWIKG-HXJASHHUSA-N
XLogP4.43
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(5E)-5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6381294
methyl (2R)-2-[(5E)-2,4-dioxo-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate
CID 126097433
methyl (2S)-2-[(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126072945
ethyl (2R)-2-[(5E)-5-[(1-ethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1209683
ethyl (2S)-2-[(5Z)-5-[(1-ethylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
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CID 126230569
(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126247699
ethyl (2R)-2-[(5E)-5-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126017557
(5E)-3-(4-chlorophenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126194695
ethyl 2-[5-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 3291129
(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 21214475
3-[[3-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzoic acid
CID 126023417

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126110284) is methyl (2S)-2-[(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C1=O.
What is the InChIKey of methyl (2S)-2-[(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is HXKDKOHIPHWIKG-HXJASHHUSA-N. The full InChI is InChI=1S/C23H19FN2O4S/c1-14(22(28)30-2)26-21(27)20(31-23(26)29)11-16-13-25(19-10-6-4-8-17(16)19)12-15-7-3-5-9-18(15)24/h3-11,13-14H,12H2,1-2H3/b20-11+/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
methyl (2S)-2-[(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 438.48 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126110284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).