N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide

C21H20ClN3O5S2 — CID 2124401

IUPACN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
SMILESCN(CC(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O5S2/c1-24(32(29,30)17-9-7-16(22)8-10-17)14-19(26)23-11-12-25-20(27)18(31-21(25)28)13-15-5-3-2-4-6-15/h2-10,13H,11-12,14H2,1H3,(H,23,26)/b18-13-
InChIKeyDSUOVDQJOCVIQP-AQTBWJFISA-N
MW493.99 g/mol
LogP2.81
Rot. Bonds8

About N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide (PubChem CID 2124401) has the molecular formula C21H20ClN3O5S2 and a molecular weight of 493.99 g/mol. Its IUPAC name is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
PubChem CID2124401
Molecular FormulaC21H20ClN3O5S2
Molecular Weight493.99 g/mol
Exact Mass493.05
IUPAC NameN-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
SMILESCN(CC(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O5S2/c1-24(32(29,30)17-9-7-16(22)8-10-17)14-19(26)23-11-12-25-20(27)18(31-21(25)28)13-15-5-3-2-4-6-15/h2-10,13H,11-12,14H2,1H3,(H,23,26)/b18-13-
InChIKeyDSUOVDQJOCVIQP-AQTBWJFISA-N
XLogP2.81
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.99
LogP ≤ 52.81
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-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 98400953
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 30275890
N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(dimethylsulfamoyl)benzamide
CID 2122246
2-(4-chlorophenyl)-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 26186717
N-[3-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]benzamide
CID 43009281
N-[2-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 30686326
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]pentanamide
CID 4824143
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(dimethylsulfamoyl)benzamide
CID 6520208
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylpentanamide
CID 26186500
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide
CID 26186691
N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-fluorophenyl)acetamide
CID 76858773
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-propylacetamide
CID 2188671

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide?
The IUPAC name of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide (CID 2124401) is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide?
The canonical SMILES for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide is CN(CC(=O)NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide?
The InChIKey is DSUOVDQJOCVIQP-AQTBWJFISA-N. The full InChI is InChI=1S/C21H20ClN3O5S2/c1-24(32(29,30)17-9-7-16(22)8-10-17)14-19(26)23-11-12-25-20(27)18(31-21(25)28)13-15-5-3-2-4-6-15/h2-10,13H,11-12,14H2,1H3,(H,23,26)/b18-13-.
What are the key properties of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide?
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide has a molecular weight of 493.99 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide is sourced from PubChem (CID 2124401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).