3-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

C19H19N3O5S3 — CID 2107132

IUPAC3-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CCN2C(=O)S/C(=C/c3cccs3)C2=O)cc1
InChIInChI=1S/C19H19N3O5S3/c20-30(26,27)15-5-3-13(4-6-15)7-9-21-17(23)8-10-22-18(24)16(29-19(22)25)12-14-2-1-11-28-14/h1-6,11-12H,7-10H2,(H,21,23)(H2,20,26,27)/b16-12+
InChIKeyRMINAGBTYISMEU-FOWTUZBSSA-N
MW465.58 g/mol
LogP2.18
Rot. Bonds8

About 3-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

3-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide (PubChem CID 2107132) has the molecular formula C19H19N3O5S3 and a molecular weight of 465.58 g/mol. Its IUPAC name is 3-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
PubChem CID2107132
Molecular FormulaC19H19N3O5S3
Molecular Weight465.58 g/mol
Exact Mass465.05
IUPAC Name3-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CCN2C(=O)S/C(=C/c3cccs3)C2=O)cc1
InChIInChI=1S/C19H19N3O5S3/c20-30(26,27)15-5-3-13(4-6-15)7-9-21-17(23)8-10-22-18(24)16(29-19(22)25)12-14-2-1-11-28-14/h1-6,11-12H,7-10H2,(H,21,23)(H2,20,26,27)/b16-12+
InChIKeyRMINAGBTYISMEU-FOWTUZBSSA-N
XLogP2.18
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2093025
3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 2109863
4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)butanamide
CID 1396325
3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide
CID 6225575
4-(1,3-dioxoisoindol-2-yl)-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 2447993
2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-propylacetamide
CID 51143857
3-amino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 10707262
4-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
CID 2026565
4-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
CID 4273185
N-[2-(1H-indol-3-yl)ethyl]-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 4972045
6-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 16629931
N-[2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 2408131

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The IUPAC name of 3-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide (CID 2107132) is 3-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The canonical SMILES for 3-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide is NS(=O)(=O)c1ccc(CCNC(=O)CCN2C(=O)S/C(=C/c3cccs3)C2=O)cc1.
What is the InChIKey of 3-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The InChIKey is RMINAGBTYISMEU-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H19N3O5S3/c20-30(26,27)15-5-3-13(4-6-15)7-9-21-17(23)8-10-22-18(24)16(29-19(22)25)12-14-2-1-11-28-14/h1-6,11-12H,7-10H2,(H,21,23)(H2,20,26,27)/b16-12+.
What are the key properties of 3-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
3-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide has a molecular weight of 465.58 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide is sourced from PubChem (CID 2107132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).