2-(3-acetylphenoxy)-N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide

C22H18Cl2N2O5S — CID 2127348

IUPAC2-(3-acetylphenoxy)-N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
SMILESCC(=O)c1cccc(OCC(=O)NCCN2C(=O)S/C(=C\c3ccc(Cl)c(Cl)c3)C2=O)c1
InChIInChI=1S/C22H18Cl2N2O5S/c1-13(27)15-3-2-4-16(11-15)31-12-20(28)25-7-8-26-21(29)19(32-22(26)30)10-14-5-6-17(23)18(24)9-14/h2-6,9-11H,7-8,12H2,1H3,(H,25,28)/b19-10-
InChIKeyLDIBEWQEQVZDEC-GRSHGNNSSA-N
MW493.37 g/mol
LogP4.43
Rot. Bonds8

About 2-(3-acetylphenoxy)-N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide

2-(3-acetylphenoxy)-N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide (PubChem CID 2127348) has the molecular formula C22H18Cl2N2O5S and a molecular weight of 493.37 g/mol. Its IUPAC name is 2-(3-acetylphenoxy)-N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(3-acetylphenoxy)-N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
PubChem CID2127348
Molecular FormulaC22H18Cl2N2O5S
Molecular Weight493.37 g/mol
Exact Mass492.03
IUPAC Name2-(3-acetylphenoxy)-N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
SMILESCC(=O)c1cccc(OCC(=O)NCCN2C(=O)S/C(=C\c3ccc(Cl)c(Cl)c3)C2=O)c1
InChIInChI=1S/C22H18Cl2N2O5S/c1-13(27)15-3-2-4-16(11-15)31-12-20(28)25-7-8-26-21(29)19(32-22(26)30)10-14-5-6-17(23)18(24)9-14/h2-6,9-11H,7-8,12H2,1H3,(H,25,28)/b19-10-
InChIKeyLDIBEWQEQVZDEC-GRSHGNNSSA-N
XLogP4.43
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.37
LogP ≤ 54.43
H-Bond Donors ≤ 51
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

2-(3-acetylphenoxy)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 2675352
2-(2-chlorophenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 4812554
2-(2,4-dichlorophenoxy)-N-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 3986239
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 6893260
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 7024429
methyl 2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2177529
2-(2,4-dichlorophenoxy)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 16564418
2-(4-acetyl-2-methoxyphenoxy)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 42994880
N-[2-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]furan-2-carboxamide
CID 2672978
4-(3-methylphenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 3881469
2-(4-ethoxyphenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 4029552
N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(4-propanoylphenoxy)acetamide
CID 16546874

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylphenoxy)-N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
The IUPAC name of 2-(3-acetylphenoxy)-N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide (CID 2127348) is 2-(3-acetylphenoxy)-N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide.
What is the SMILES notation for 2-(3-acetylphenoxy)-N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
The canonical SMILES for 2-(3-acetylphenoxy)-N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is CC(=O)c1cccc(OCC(=O)NCCN2C(=O)S/C(=C\c3ccc(Cl)c(Cl)c3)C2=O)c1.
What is the InChIKey of 2-(3-acetylphenoxy)-N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
The InChIKey is LDIBEWQEQVZDEC-GRSHGNNSSA-N. The full InChI is InChI=1S/C22H18Cl2N2O5S/c1-13(27)15-3-2-4-16(11-15)31-12-20(28)25-7-8-26-21(29)19(32-22(26)30)10-14-5-6-17(23)18(24)9-14/h2-6,9-11H,7-8,12H2,1H3,(H,25,28)/b19-10-.
What are the key properties of 2-(3-acetylphenoxy)-N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
2-(3-acetylphenoxy)-N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide has a molecular weight of 493.37 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylphenoxy)-N-[2-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is sourced from PubChem (CID 2127348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).