3-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]-N-methylbenzamide

C18H19N3O5S — CID 24955385

IUPAC3-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CCc2ccc(N3CC(=O)NS3(=O)=O)c(O)c2)c1
InChIInChI=1S/C18H19N3O5S/c1-19-18(24)14-4-2-3-12(9-14)5-6-13-7-8-15(16(22)10-13)21-11-17(23)20-27(21,25)26/h2-4,7-10,22H,5-6,11H2,1H3,(H,19,24)(H,20,23)
InChIKeyGAAILBVEADHLOO-UHFFFAOYSA-N
MW389.43 g/mol
LogP0.72
Rot. Bonds5

About 3-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]-N-methylbenzamide

3-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]-N-methylbenzamide (PubChem CID 24955385) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 3-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]-N-methylbenzamide
PubChem CID24955385
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name3-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CCc2ccc(N3CC(=O)NS3(=O)=O)c(O)c2)c1
InChIInChI=1S/C18H19N3O5S/c1-19-18(24)14-4-2-3-12(9-14)5-6-13-7-8-15(16(22)10-13)21-11-17(23)20-27(21,25)26/h2-4,7-10,22H,5-6,11H2,1H3,(H,19,24)(H,20,23)
InChIKeyGAAILBVEADHLOO-UHFFFAOYSA-N
XLogP0.72
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]-N-methylbenzamide (CID 24955385) is 3-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]-N-methylbenzamide is CNC(=O)c1cccc(CCc2ccc(N3CC(=O)NS3(=O)=O)c(O)c2)c1.
What is the InChIKey of 3-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]-N-methylbenzamide?
The InChIKey is GAAILBVEADHLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-19-18(24)14-4-2-3-12(9-14)5-6-13-7-8-15(16(22)10-13)21-11-17(23)20-27(21,25)26/h2-4,7-10,22H,5-6,11H2,1H3,(H,19,24)(H,20,23).
What are the key properties of 3-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]-N-methylbenzamide?
3-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]-N-methylbenzamide has a molecular weight of 389.43 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]-N-methylbenzamide is sourced from PubChem (CID 24955385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).