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

C22H24N4O5S2 — CID 6530035

IUPAC4-(diethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)cc1
InChIInChI=1S/C22H24N4O5S2/c1-3-25(4-2)33(30,31)18-9-7-17(8-10-18)20(27)24-12-13-26-21(28)19(32-22(26)29)14-16-6-5-11-23-15-16/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,24,27)/b19-14-
InChIKeyJOGMCUAKKBPWEV-RGEXLXHISA-N
MW488.59 g/mol
LogP2.58
Rot. Bonds9

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

4-(diethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide (PubChem CID 6530035) has the molecular formula C22H24N4O5S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 4-(diethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-(diethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide
PubChem CID6530035
Molecular FormulaC22H24N4O5S2
Molecular Weight488.59 g/mol
Exact Mass488.12
IUPAC Name4-(diethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)cc1
InChIInChI=1S/C22H24N4O5S2/c1-3-25(4-2)33(30,31)18-9-7-17(8-10-18)20(27)24-12-13-26-21(28)19(32-22(26)29)14-16-6-5-11-23-15-16/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,24,27)/b19-14-
InChIKeyJOGMCUAKKBPWEV-RGEXLXHISA-N
XLogP2.58
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.58
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-(diethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide?
The IUPAC name of 4-(diethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide (CID 6530035) is 4-(diethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide.
What is the SMILES notation for 4-(diethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide?
The canonical SMILES for 4-(diethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)cc1.
What is the InChIKey of 4-(diethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide?
The InChIKey is JOGMCUAKKBPWEV-RGEXLXHISA-N. The full InChI is InChI=1S/C22H24N4O5S2/c1-3-25(4-2)33(30,31)18-9-7-17(8-10-18)20(27)24-12-13-26-21(28)19(32-22(26)29)14-16-6-5-11-23-15-16/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,24,27)/b19-14-.
What are the key properties of 4-(diethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide?
4-(diethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide has a molecular weight of 488.59 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylsulfamoyl)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]benzamide is sourced from PubChem (CID 6530035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).