2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide

C23H23IN2O5S — CID 126334371

IUPAC2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
SMILESCCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)ccc1OC(C)C
InChIInChI=1S/C23H23IN2O5S/c1-4-30-19-11-15(5-10-18(19)31-14(2)3)12-20-22(28)26(23(29)32-20)13-21(27)25-17-8-6-16(24)7-9-17/h5-12,14H,4,13H2,1-3H3,(H,25,27)/b20-12+
InChIKeyQDTYSQNCICDBGK-UDWIEESQSA-N
MW566.42 g/mol
LogP5.15
Rot. Bonds8

About 2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide

2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide (PubChem CID 126334371) has the molecular formula C23H23IN2O5S and a molecular weight of 566.42 g/mol. Its IUPAC name is 2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
PubChem CID126334371
Molecular FormulaC23H23IN2O5S
Molecular Weight566.42 g/mol
Exact Mass566.04
IUPAC Name2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
SMILESCCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)ccc1OC(C)C
InChIInChI=1S/C23H23IN2O5S/c1-4-30-19-11-15(5-10-18(19)31-14(2)3)12-20-22(28)26(23(29)32-20)13-21(27)25-17-8-6-16(24)7-9-17/h5-12,14H,4,13H2,1-3H3,(H,25,27)/b20-12+
InChIKeyQDTYSQNCICDBGK-UDWIEESQSA-N
XLogP5.15
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.42
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
CID 126353631
ethyl 2-chloro-5-[[2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126164288
2-[(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
CID 126366881
N-(4-fluorophenyl)-2-[5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 4280775
2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 6072020
N-(4-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126169626
2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
CID 126345889
2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 126148288
2-[(5Z)-5-[(3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
CID 126351441
2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 126163012
N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126157670
methyl 2-[2-ethoxy-4-[(E)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126163119

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide?
The IUPAC name of 2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide (CID 126334371) is 2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide.
What is the SMILES notation for 2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide?
The canonical SMILES for 2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)ccc1OC(C)C.
What is the InChIKey of 2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide?
The InChIKey is QDTYSQNCICDBGK-UDWIEESQSA-N. The full InChI is InChI=1S/C23H23IN2O5S/c1-4-30-19-11-15(5-10-18(19)31-14(2)3)12-20-22(28)26(23(29)32-20)13-21(27)25-17-8-6-16(24)7-9-17/h5-12,14H,4,13H2,1-3H3,(H,25,27)/b20-12+.
What are the key properties of 2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide?
2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide has a molecular weight of 566.42 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 126334371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).