3-benzyl-1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-1-methylurea

C21H23N3O4S — CID 10454416

IUPAC3-benzyl-1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-1-methylurea
SMILESCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C21H23N3O4S/c1-24(20(26)22-14-16-5-3-2-4-6-16)11-12-28-17-9-7-15(8-10-17)13-18-19(25)23-21(27)29-18/h2-10,18H,11-14H2,1H3,(H,22,26)(H,23,25,27)
InChIKeyARNBCROVGQHJBE-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.80
Rot. Bonds8

About 3-benzyl-1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-1-methylurea

3-benzyl-1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-1-methylurea (PubChem CID 10454416) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 3-benzyl-1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-1-methylurea.

Molecular Properties

Compound Name3-benzyl-1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-1-methylurea
PubChem CID10454416
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name3-benzyl-1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-1-methylurea
SMILESCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C21H23N3O4S/c1-24(20(26)22-14-16-5-3-2-4-6-16)11-12-28-17-9-7-15(8-10-17)13-18-19(25)23-21(27)29-18/h2-10,18H,11-14H2,1H3,(H,22,26)(H,23,25,27)
InChIKeyARNBCROVGQHJBE-UHFFFAOYSA-N
XLogP2.80
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-1-methylurea?
The IUPAC name of 3-benzyl-1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-1-methylurea (CID 10454416) is 3-benzyl-1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-1-methylurea.
What is the SMILES notation for 3-benzyl-1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-1-methylurea?
The canonical SMILES for 3-benzyl-1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-1-methylurea is CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-1-methylurea?
The InChIKey is ARNBCROVGQHJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-24(20(26)22-14-16-5-3-2-4-6-16)11-12-28-17-9-7-15(8-10-17)13-18-19(25)23-21(27)29-18/h2-10,18H,11-14H2,1H3,(H,22,26)(H,23,25,27).
What are the key properties of 3-benzyl-1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-1-methylurea?
3-benzyl-1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-1-methylurea has a molecular weight of 413.50 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-1-methylurea is sourced from PubChem (CID 10454416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).