2-[(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide

C29H27IN2O5S — CID 126189273

IUPAC2-[(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
SMILESCCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)cc(I)c1OCc1ccccc1
InChIInChI=1S/C29H27IN2O5S/c1-3-19-10-12-22(13-11-19)31-26(33)17-32-28(34)25(38-29(32)35)16-21-14-23(30)27(24(15-21)36-4-2)37-18-20-8-6-5-7-9-20/h5-16H,3-4,17-18H2,1-2H3,(H,31,33)/b25-16+
InChIKeyRDRHRXDBTOCZQV-PCLIKHOPSA-N
MW642.52 g/mol
LogP6.51
Rot. Bonds10

About 2-[(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide

2-[(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide (PubChem CID 126189273) has the molecular formula C29H27IN2O5S and a molecular weight of 642.52 g/mol. Its IUPAC name is 2-[(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
PubChem CID126189273
Molecular FormulaC29H27IN2O5S
Molecular Weight642.52 g/mol
Exact Mass642.07
IUPAC Name2-[(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
SMILESCCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)cc(I)c1OCc1ccccc1
InChIInChI=1S/C29H27IN2O5S/c1-3-19-10-12-22(13-11-19)31-26(33)17-32-28(34)25(38-29(32)35)16-21-14-23(30)27(24(15-21)36-4-2)37-18-20-8-6-5-7-9-20/h5-16H,3-4,17-18H2,1-2H3,(H,31,33)/b25-16+
InChIKeyRDRHRXDBTOCZQV-PCLIKHOPSA-N
XLogP6.51
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.52
LogP ≤ 56.51
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-[(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 22307090
N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126096014
2-[(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126144349
2-[(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126251017
2-[(5E)-5-[[3-ethoxy-5-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126102034
2-[(5E)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126234643
2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
CID 126339774
N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126113035
(5E)-3-benzyl-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124663010
N-(4-bromophenyl)-2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126171218
2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126159018
4-[[4-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 126144434

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide (CID 126189273) is 2-[(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)cc(I)c1OCc1ccccc1.
What is the InChIKey of 2-[(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide?
The InChIKey is RDRHRXDBTOCZQV-PCLIKHOPSA-N. The full InChI is InChI=1S/C29H27IN2O5S/c1-3-19-10-12-22(13-11-19)31-26(33)17-32-28(34)25(38-29(32)35)16-21-14-23(30)27(24(15-21)36-4-2)37-18-20-8-6-5-7-9-20/h5-16H,3-4,17-18H2,1-2H3,(H,31,33)/b25-16+.
What are the key properties of 2-[(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide?
2-[(5E)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide has a molecular weight of 642.52 g/mol, XLogP of 6.51, 10 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-5-iodo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 126189273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).