ethyl (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C18H17I2NO5S — CID 126017282

IUPACethyl (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESC=CCOc1c(I)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1I
InChIInChI=1S/C18H17I2NO5S/c1-4-6-26-15-12(19)7-11(8-13(15)20)9-14-16(22)21(18(24)27-14)10(3)17(23)25-5-2/h4,7-10H,1,5-6H2,2-3H3/b14-9+/t10-/m0/s1
InChIKeyDBGBTROKOQGFIR-RSYJBZMQSA-N
MW613.21 g/mol
LogP4.45
Rot. Bonds7

About ethyl (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

ethyl (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126017282) has the molecular formula C18H17I2NO5S and a molecular weight of 613.21 g/mol. Its IUPAC name is ethyl (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID126017282
Molecular FormulaC18H17I2NO5S
Molecular Weight613.21 g/mol
Exact Mass612.89
IUPAC Nameethyl (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESC=CCOc1c(I)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1I
InChIInChI=1S/C18H17I2NO5S/c1-4-6-26-15-12(19)7-11(8-13(15)20)9-14-16(22)21(18(24)27-14)10(3)17(23)25-5-2/h4,7-10H,1,5-6H2,2-3H3/b14-9+/t10-/m0/s1
InChIKeyDBGBTROKOQGFIR-RSYJBZMQSA-N
XLogP4.45
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.21
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126021720
(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126028265
4-[[4-[(E)-[3-[(2R)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126027458
(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126249894
(5E)-5-[(4-ethoxy-3,5-diiodophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126029864
2-[2,6-diiodo-4-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126078907
methyl 2-[5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 2938911
methyl (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126071769
ethyl (2R)-2-[(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126017685
4-[[4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 126016607
3-[[2-ethoxy-4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzoic acid
CID 126017873
ethyl (2R)-2-[(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 40989439

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126017282) is ethyl (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is C=CCOc1c(I)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1I.
What is the InChIKey of ethyl (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is DBGBTROKOQGFIR-RSYJBZMQSA-N. The full InChI is InChI=1S/C18H17I2NO5S/c1-4-6-26-15-12(19)7-11(8-13(15)20)9-14-16(22)21(18(24)27-14)10(3)17(23)25-5-2/h4,7-10H,1,5-6H2,2-3H3/b14-9+/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
ethyl (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 613.21 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126017282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).