4-(dimethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide

C20H20N4O5S2 — CID 2079604

IUPAC4-(dimethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)cc1
InChIInChI=1S/C20H20N4O5S2/c1-23(2)31(28,29)16-7-5-15(6-8-16)18(25)22-10-11-24-19(26)17(30-20(24)27)12-14-4-3-9-21-13-14/h3-9,12-13H,10-11H2,1-2H3,(H,22,25)/b17-12-
InChIKeyZNDDGVQOCIMTFE-ATVHPVEESA-N
MW460.54 g/mol
LogP1.80
Rot. Bonds7

About 4-(dimethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide

4-(dimethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide (PubChem CID 2079604) has the molecular formula C20H20N4O5S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 4-(dimethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-(dimethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide
PubChem CID2079604
Molecular FormulaC20H20N4O5S2
Molecular Weight460.54 g/mol
Exact Mass460.09
IUPAC Name4-(dimethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)cc1
InChIInChI=1S/C20H20N4O5S2/c1-23(2)31(28,29)16-7-5-15(6-8-16)18(25)22-10-11-24-19(26)17(30-20(24)27)12-14-4-3-9-21-13-14/h3-9,12-13H,10-11H2,1-2H3,(H,22,25)/b17-12-
InChIKeyZNDDGVQOCIMTFE-ATVHPVEESA-N
XLogP1.80
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 51.80
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide?
The IUPAC name of 4-(dimethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide (CID 2079604) is 4-(dimethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide.
What is the SMILES notation for 4-(dimethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide?
The canonical SMILES for 4-(dimethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide is CN(C)S(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)cc1.
What is the InChIKey of 4-(dimethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide?
The InChIKey is ZNDDGVQOCIMTFE-ATVHPVEESA-N. The full InChI is InChI=1S/C20H20N4O5S2/c1-23(2)31(28,29)16-7-5-15(6-8-16)18(25)22-10-11-24-19(26)17(30-20(24)27)12-14-4-3-9-21-13-14/h3-9,12-13H,10-11H2,1-2H3,(H,22,25)/b17-12-.
What are the key properties of 4-(dimethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide?
4-(dimethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide has a molecular weight of 460.54 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide is sourced from PubChem (CID 2079604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).