5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C22H20N4O4S2 — CID 2118449

IUPAC5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1nnc(SCC)s1
InChIInChI=1S/C22H20N4O4S2/c1-3-30-17-10-9-13(12-26-19(28)14-7-5-6-8-15(14)20(26)29)11-16(17)18(27)23-21-24-25-22(32-21)31-4-2/h5-11H,3-4,12H2,1-2H3,(H,23,24,27)
InChIKeySCMOUWJLZRDEGZ-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.10
Rot. Bonds8

About 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 2118449) has the molecular formula C22H20N4O4S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID2118449
Molecular FormulaC22H20N4O4S2
Molecular Weight468.56 g/mol
Exact Mass468.09
IUPAC Name5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1nnc(SCC)s1
InChIInChI=1S/C22H20N4O4S2/c1-3-30-17-10-9-13(12-26-19(28)14-7-5-6-8-15(14)20(26)29)11-16(17)18(27)23-21-24-25-22(32-21)31-4-2/h5-11H,3-4,12H2,1-2H3,(H,23,24,27)
InChIKeySCMOUWJLZRDEGZ-UHFFFAOYSA-N
XLogP4.10
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 2118449) is 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1nnc(SCC)s1.
What is the InChIKey of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is SCMOUWJLZRDEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S2/c1-3-30-17-10-9-13(12-26-19(28)14-7-5-6-8-15(14)20(26)29)11-16(17)18(27)23-21-24-25-22(32-21)31-4-2/h5-11H,3-4,12H2,1-2H3,(H,23,24,27).
What are the key properties of 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 468.56 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 2118449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).