2-(2-chlorophenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide

C21H19ClN2O4S — CID 4812554

IUPAC2-(2-chlorophenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
SMILESCc1ccc(C=C2SC(=O)N(CCNC(=O)COc3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C21H19ClN2O4S/c1-14-6-8-15(9-7-14)12-18-20(26)24(21(27)29-18)11-10-23-19(25)13-28-17-5-3-2-4-16(17)22/h2-9,12H,10-11,13H2,1H3,(H,23,25)
InChIKeyTUWMWERDADXMNY-UHFFFAOYSA-N
MW430.91 g/mol
LogP3.88
Rot. Bonds7

About 2-(2-chlorophenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide

2-(2-chlorophenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide (PubChem CID 4812554) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
PubChem CID4812554
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Name2-(2-chlorophenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
SMILESCc1ccc(C=C2SC(=O)N(CCNC(=O)COc3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C21H19ClN2O4S/c1-14-6-8-15(9-7-14)12-18-20(26)24(21(27)29-18)11-10-23-19(25)13-28-17-5-3-2-4-16(17)22/h2-9,12H,10-11,13H2,1H3,(H,23,25)
InChIKeyTUWMWERDADXMNY-UHFFFAOYSA-N
XLogP3.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide
CID 2659469
2-(4-ethoxyphenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 4029552
N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide
CID 4694380
2-(2,4-dichlorophenoxy)-N-[2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 3986239
2-(2-cyanophenoxy)-N-[2-[5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 4826978
2-(2-cyanophenoxy)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 2582868
3,3-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 8923495
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 46543523
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methylphenoxy)acetamide
CID 2635867
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbutanamide
CID 43008133
(3S)-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbutanamide
CID 7921247
2-(2,4-dichlorophenoxy)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 16564418

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
The IUPAC name of 2-(2-chlorophenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide (CID 4812554) is 2-(2-chlorophenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide.
What is the SMILES notation for 2-(2-chlorophenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
The canonical SMILES for 2-(2-chlorophenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is Cc1ccc(C=C2SC(=O)N(CCNC(=O)COc3ccccc3Cl)C2=O)cc1.
What is the InChIKey of 2-(2-chlorophenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
The InChIKey is TUWMWERDADXMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c1-14-6-8-15(9-7-14)12-18-20(26)24(21(27)29-18)11-10-23-19(25)13-28-17-5-3-2-4-16(17)22/h2-9,12H,10-11,13H2,1H3,(H,23,25).
What are the key properties of 2-(2-chlorophenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide?
2-(2-chlorophenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide has a molecular weight of 430.91 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide is sourced from PubChem (CID 4812554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).