2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]-N-phenylacetamide

C22H21IN2O4S2 — CID 126391952

IUPAC2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]-N-phenylacetamide
SMILESCCOc1cc(/C=C2\SC(=S)N(CC)C2=O)cc(I)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C22H21IN2O4S2/c1-3-25-21(27)18(31-22(25)30)12-14-10-16(23)20(17(11-14)28-4-2)29-13-19(26)24-15-8-6-5-7-9-15/h5-12H,3-4,13H2,1-2H3,(H,24,26)/b18-12-
InChIKeyQBFWMZSUAPUFRT-PDGQHHTCSA-N
MW568.46 g/mol
LogP4.93
Rot. Bonds8

About 2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]-N-phenylacetamide

2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]-N-phenylacetamide (PubChem CID 126391952) has the molecular formula C22H21IN2O4S2 and a molecular weight of 568.46 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]-N-phenylacetamide
PubChem CID126391952
Molecular FormulaC22H21IN2O4S2
Molecular Weight568.46 g/mol
Exact Mass568.00
IUPAC Name2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]-N-phenylacetamide
SMILESCCOc1cc(/C=C2\SC(=S)N(CC)C2=O)cc(I)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C22H21IN2O4S2/c1-3-25-21(27)18(31-22(25)30)12-14-10-16(23)20(17(11-14)28-4-2)29-13-19(26)24-15-8-6-5-7-9-15/h5-12H,3-4,13H2,1-2H3,(H,24,26)/b18-12-
InChIKeyQBFWMZSUAPUFRT-PDGQHHTCSA-N
XLogP4.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.46
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]-N-(4-ethylphenyl)acetamide
CID 126243123
2-[2-ethoxy-6-iodo-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126141323
2-[2-bromo-6-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126380618
2-[2-ethoxy-6-iodo-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126219321
2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126146369
2-[2-chloro-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126391085
2-[2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126052581
2-[2-chloro-6-ethoxy-4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126272538
2-[2-ethoxy-6-iodo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126200906
N-(2,3-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 126271779
2-[(5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126344200
3-[(5Z)-5-[[3-chloro-5-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 126259257

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]-N-phenylacetamide (CID 126391952) is 2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]-N-phenylacetamide is CCOc1cc(/C=C2\SC(=S)N(CC)C2=O)cc(I)c1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]-N-phenylacetamide?
The InChIKey is QBFWMZSUAPUFRT-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H21IN2O4S2/c1-3-25-21(27)18(31-22(25)30)12-14-10-16(23)20(17(11-14)28-4-2)29-13-19(26)24-15-8-6-5-7-9-15/h5-12H,3-4,13H2,1-2H3,(H,24,26)/b18-12-.
What are the key properties of 2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]-N-phenylacetamide?
2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]-N-phenylacetamide has a molecular weight of 568.46 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-iodophenoxy]-N-phenylacetamide is sourced from PubChem (CID 126391952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).