3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea

C16H20N4O4S — CID 86994510

About 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea

3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea (PubChem CID 86994510) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
• PubChem CID: 86994510
• Molecular Formula: C16H20N4O4S
• Molecular Weight: 364.43 g/mol
• Exact Mass: 364.12
• IUPAC Name: 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
• SMILES: Cc1cc(CN(C)C(=O)Nc2cccc(N3CCCS3(=O)=O)c2)no1
• InChI: InChI=1S/C16H20N4O4S/c1-12-9-14(18-24-12)11-19(2)16(21)17-13-5-3-6-15(10-13)20-7-4-8-25(20,22)23/h3,5-6,9-10H,4,7-8,11H2,1-2H3,(H,17,21)
• InChIKey: GHMZNEFLJAUBTK-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 95.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.43
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea?

The IUPAC name of 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea (CID 86994510) is 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea.

What is the SMILES notation for 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea?

The canonical SMILES for 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea is Cc1cc(CN(C)C(=O)Nc2cccc(N3CCCS3(=O)=O)c2)no1.

What is the InChIKey of 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea?

The InChIKey is GHMZNEFLJAUBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-12-9-14(18-24-12)11-19(2)16(21)17-13-5-3-6-15(10-13)20-7-4-8-25(20,22)23/h3,5-6,9-10H,4,7-8,11H2,1-2H3,(H,17,21).

What are the key properties of 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea?

3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea has a molecular weight of 364.43 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea is sourced from PubChem (CID 86994510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).