N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(dimethylsulfamoyl)benzamide

C21H20ClN3O5S2 — CID 2122246

IUPACN-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NCCN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C21H20ClN3O5S2/c1-24(2)32(29,30)17-5-3-4-15(13-17)19(26)23-10-11-25-20(27)18(31-21(25)28)12-14-6-8-16(22)9-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,23,26)/b18-12+
InChIKeyAFOKVJWXELYCCK-LDADJPATSA-N
MW493.99 g/mol
LogP3.06
Rot. Bonds7

About N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(dimethylsulfamoyl)benzamide

N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(dimethylsulfamoyl)benzamide (PubChem CID 2122246) has the molecular formula C21H20ClN3O5S2 and a molecular weight of 493.99 g/mol. Its IUPAC name is N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(dimethylsulfamoyl)benzamide
PubChem CID2122246
Molecular FormulaC21H20ClN3O5S2
Molecular Weight493.99 g/mol
Exact Mass493.05
IUPAC NameN-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NCCN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C21H20ClN3O5S2/c1-24(2)32(29,30)17-5-3-4-15(13-17)19(26)23-10-11-25-20(27)18(31-21(25)28)12-14-6-8-16(22)9-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,23,26)/b18-12+
InChIKeyAFOKVJWXELYCCK-LDADJPATSA-N
XLogP3.06
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.99
LogP ≤ 53.06
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

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(dimethylsulfamoyl)benzamide
CID 6520208
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6149358
N-[3-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-3-oxopropyl]benzamide
CID 43009281
3-(dimethylamino)-N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 3399742
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 2124401
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methylsulfonylbenzamide
CID 26184358
N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,3-dimethylbenzamide
CID 51152509
4-chloro-3-(diethylsulfamoyl)-N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 6525696
2,3-dichloro-N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 27615662
N-[2-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 4844563
N-[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 4208369
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-chloro-4-hydroxybenzamide
CID 71904415

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(dimethylsulfamoyl)benzamide?
The IUPAC name of N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(dimethylsulfamoyl)benzamide (CID 2122246) is N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(dimethylsulfamoyl)benzamide?
The canonical SMILES for N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(dimethylsulfamoyl)benzamide is CN(C)S(=O)(=O)c1cccc(C(=O)NCCN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)c1.
What is the InChIKey of N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(dimethylsulfamoyl)benzamide?
The InChIKey is AFOKVJWXELYCCK-LDADJPATSA-N. The full InChI is InChI=1S/C21H20ClN3O5S2/c1-24(2)32(29,30)17-5-3-4-15(13-17)19(26)23-10-11-25-20(27)18(31-21(25)28)12-14-6-8-16(22)9-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,23,26)/b18-12+.
What are the key properties of N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(dimethylsulfamoyl)benzamide?
N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(dimethylsulfamoyl)benzamide has a molecular weight of 493.99 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 2122246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).