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

C23H22ClN3O4S — CID 17473855

IUPAC3-acetamido-N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide
SMILESCC(=O)NC(CC(=O)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)c1ccccc1
InChIInChI=1S/C23H22ClN3O4S/c1-15(28)26-19(16-7-3-2-4-8-16)14-21(29)25-11-12-27-22(30)20(32-23(27)31)13-17-9-5-6-10-18(17)24/h2-10,13,19H,11-12,14H2,1H3,(H,25,29)(H,26,28)/b20-13-
InChIKeyAJACSAIMBDJKPT-MOSHPQCFSA-N
MW471.97 g/mol
LogP3.76
Rot. Bonds8

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

3-acetamido-N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide (PubChem CID 17473855) has the molecular formula C23H22ClN3O4S and a molecular weight of 471.97 g/mol. Its IUPAC name is 3-acetamido-N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name3-acetamido-N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide
PubChem CID17473855
Molecular FormulaC23H22ClN3O4S
Molecular Weight471.97 g/mol
Exact Mass471.10
IUPAC Name3-acetamido-N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide
SMILESCC(=O)NC(CC(=O)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)c1ccccc1
InChIInChI=1S/C23H22ClN3O4S/c1-15(28)26-19(16-7-3-2-4-8-16)14-21(29)25-11-12-27-22(30)20(32-23(27)31)13-17-9-5-6-10-18(17)24/h2-10,13,19H,11-12,14H2,1H3,(H,25,29)(H,26,28)/b20-13-
InChIKeyAJACSAIMBDJKPT-MOSHPQCFSA-N
XLogP3.76
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.76
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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Related Compounds

N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpentanamide
CID 72686550
2-(4-benzylpiperazin-1-yl)-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 4688828
N-[2-[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-phenylacetamide
CID 27565249
N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 17481607
N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylpiperidin-1-yl)acetamide
CID 4825472
N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylpiperidin-1-yl)acetamide
CID 18083477
N-[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 24638472
N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 4027503
N-[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyphenyl)acetamide
CID 24670550
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-[1-(2-chlorophenyl)ethylamino]-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 55354195

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide?
The IUPAC name of 3-acetamido-N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide (CID 17473855) is 3-acetamido-N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide.
What is the SMILES notation for 3-acetamido-N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide?
The canonical SMILES for 3-acetamido-N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide is CC(=O)NC(CC(=O)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)c1ccccc1.
What is the InChIKey of 3-acetamido-N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide?
The InChIKey is AJACSAIMBDJKPT-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H22ClN3O4S/c1-15(28)26-19(16-7-3-2-4-8-16)14-21(29)25-11-12-27-22(30)20(32-23(27)31)13-17-9-5-6-10-18(17)24/h2-10,13,19H,11-12,14H2,1H3,(H,25,29)(H,26,28)/b20-13-.
What are the key properties of 3-acetamido-N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide?
3-acetamido-N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide has a molecular weight of 471.97 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 17473855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).