2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide

C20H16ClN3O4S — CID 2065549

IUPAC2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2C(=O)S/C(=C\C(=O)Nc3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C20H16ClN3O4S/c1-12-3-2-4-15(9-12)23-18(26)11-24-19(27)16(29-20(24)28)10-17(25)22-14-7-5-13(21)6-8-14/h2-10H,11H2,1H3,(H,22,25)(H,23,26)/b16-10-
InChIKeyOPOSAHYXOGQUBT-YBEGLDIGSA-N
MW429.89 g/mol
LogP3.80
Rot. Bonds5

About 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide

2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide (PubChem CID 2065549) has the molecular formula C20H16ClN3O4S and a molecular weight of 429.89 g/mol. Its IUPAC name is 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
PubChem CID2065549
Molecular FormulaC20H16ClN3O4S
Molecular Weight429.89 g/mol
Exact Mass429.06
IUPAC Name2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2C(=O)S/C(=C\C(=O)Nc3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C20H16ClN3O4S/c1-12-3-2-4-15(9-12)23-18(26)11-24-19(27)16(29-20(24)28)10-17(25)22-14-7-5-13(21)6-8-14/h2-10H,11H2,1H3,(H,22,25)(H,23,26)/b16-10-
InChIKeyOPOSAHYXOGQUBT-YBEGLDIGSA-N
XLogP3.80
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 53.80
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide (CID 2065549) is 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CN2C(=O)S/C(=C\C(=O)Nc3ccc(Cl)cc3)C2=O)c1.
What is the InChIKey of 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is OPOSAHYXOGQUBT-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H16ClN3O4S/c1-12-3-2-4-15(9-12)23-18(26)11-24-19(27)16(29-20(24)28)10-17(25)22-14-7-5-13(21)6-8-14/h2-10H,11H2,1H3,(H,22,25)(H,23,26)/b16-10-.
What are the key properties of 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide?
2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 429.89 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[2-(4-chloroanilino)-2-oxoethylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 2065549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).