carbamoylsulfamoylurea;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C25H26N6O8S2 — CID 174880221

About carbamoylsulfamoylurea;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

carbamoylsulfamoylurea;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 174880221) has the molecular formula C25H26N6O8S2 and a molecular weight of 602.65 g/mol. Its IUPAC name is carbamoylsulfamoylurea;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: carbamoylsulfamoylurea;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 174880221
• Molecular Formula: C25H26N6O8S2
• Molecular Weight: 602.65 g/mol
• Exact Mass: 602.13
• IUPAC Name: carbamoylsulfamoylurea;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CC2SC(=O)NC2=O)cc1.NC(=O)NS(=O)(=O)NC(N)=O
• InChI: InChI=1S/C23H20N2O4S.C2H6N4O4S/c1-14-18(24-22(29-14)17-5-3-2-4-6-17)11-12-19(26)16-9-7-15(8-10-16)13-20-21(27)25-23(28)30-20;3-1(7)5-11(9,10)6-2(4)8/h2-10,20H,11-13H2,1H3,(H,25,27,28);(H3,3,5,7)(H3,4,6,8)
• InChIKey: POFUFGHWZNBXJU-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 233.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbamoylsulfamoylurea;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of carbamoylsulfamoylurea;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 174880221) is carbamoylsulfamoylurea;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for carbamoylsulfamoylurea;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for carbamoylsulfamoylurea;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CC2SC(=O)NC2=O)cc1.NC(=O)NS(=O)(=O)NC(N)=O.

What is the InChIKey of carbamoylsulfamoylurea;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is POFUFGHWZNBXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S.C2H6N4O4S/c1-14-18(24-22(29-14)17-5-3-2-4-6-17)11-12-19(26)16-9-7-15(8-10-16)13-20-21(27)25-23(28)30-20;3-1(7)5-11(9,10)6-2(4)8/h2-10,20H,11-13H2,1H3,(H,25,27,28);(H3,3,5,7)(H3,4,6,8).

What are the key properties of carbamoylsulfamoylurea;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

carbamoylsulfamoylurea;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 602.65 g/mol, XLogP of 1.93, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoylsulfamoylurea;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 174880221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).