3-acetamido-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide

C24H25N3O5S — CID 16681749

IUPAC3-acetamido-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide
SMILESCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)CC(NC(C)=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C24H25N3O5S/c1-16(28)26-20(18-6-4-3-5-7-18)15-22(29)25-12-13-27-23(30)21(33-24(27)31)14-17-8-10-19(32-2)11-9-17/h3-11,14,20H,12-13,15H2,1-2H3,(H,25,29)(H,26,28)/b21-14+
InChIKeyQAHYCBVCOIJIRD-KGENOOAVSA-N
MW467.55 g/mol
LogP3.12
Rot. Bonds9

About 3-acetamido-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide

3-acetamido-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide (PubChem CID 16681749) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is 3-acetamido-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name3-acetamido-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide
PubChem CID16681749
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name3-acetamido-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide
SMILESCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)CC(NC(C)=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C24H25N3O5S/c1-16(28)26-20(18-6-4-3-5-7-18)15-22(29)25-12-13-27-23(30)21(33-24(27)31)14-17-8-10-19(32-2)11-9-17/h3-11,14,20H,12-13,15H2,1-2H3,(H,25,29)(H,26,28)/b21-14+
InChIKeyQAHYCBVCOIJIRD-KGENOOAVSA-N
XLogP3.12
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.12
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide?
The IUPAC name of 3-acetamido-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide (CID 16681749) is 3-acetamido-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide.
What is the SMILES notation for 3-acetamido-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide?
The canonical SMILES for 3-acetamido-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide is COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CC(NC(C)=O)c3ccccc3)C2=O)cc1.
What is the InChIKey of 3-acetamido-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide?
The InChIKey is QAHYCBVCOIJIRD-KGENOOAVSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-16(28)26-20(18-6-4-3-5-7-18)15-22(29)25-12-13-27-23(30)21(33-24(27)31)14-17-8-10-19(32-2)11-9-17/h3-11,14,20H,12-13,15H2,1-2H3,(H,25,29)(H,26,28)/b21-14+.
What are the key properties of 3-acetamido-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide?
3-acetamido-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide has a molecular weight of 467.55 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 16681749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).