3-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide

C22H19N3O4S — CID 4624396

IUPAC3-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCCOc1ccc(-c2csc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)n2)cc1
InChIInChI=1S/C22H19N3O4S/c1-2-29-17-8-6-14(7-9-17)18-13-30-22(23-18)24-21(28)15-4-3-5-16(12-15)25-19(26)10-11-20(25)27/h3-9,12-13H,2,10-11H2,1H3,(H,23,24,28)
InChIKeyBXEZGSMCQIIUPB-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.11
Rot. Bonds6

About 3-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide

3-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 4624396) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID4624396
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name3-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCCOc1ccc(-c2csc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)n2)cc1
InChIInChI=1S/C22H19N3O4S/c1-2-29-17-8-6-14(7-9-17)18-13-30-22(23-18)24-21(28)15-4-3-5-16(12-15)25-19(26)10-11-20(25)27/h3-9,12-13H,2,10-11H2,1H3,(H,23,24,28)
InChIKeyBXEZGSMCQIIUPB-UHFFFAOYSA-N
XLogP4.11
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide (CID 4624396) is 3-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide is CCOc1ccc(-c2csc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)n2)cc1.
What is the InChIKey of 3-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is BXEZGSMCQIIUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-2-29-17-8-6-14(7-9-17)18-13-30-22(23-18)24-21(28)15-4-3-5-16(12-15)25-19(26)10-11-20(25)27/h3-9,12-13H,2,10-11H2,1H3,(H,23,24,28).
What are the key properties of 3-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide?
3-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 421.48 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 4624396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).