1-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-1-methyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea

C33H28N4O3S2 — CID 10054184

About 1-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-1-methyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea

1-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-1-methyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea (PubChem CID 10054184) has the molecular formula C33H28N4O3S2 and a molecular weight of 592.75 g/mol. Its IUPAC name is 1-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-1-methyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-1-methyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
• PubChem CID: 10054184
• Molecular Formula: C33H28N4O3S2
• Molecular Weight: 592.75 g/mol
• Exact Mass: 592.16
• IUPAC Name: 1-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-1-methyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)N(C)Cc4cccc(-c5ccc(CC6SC(=O)NC6=O)cc5)c4)cc3)sc2c1
• InChI: InChI=1S/C33H28N4O3S2/c1-20-6-15-27-28(16-20)41-31(35-27)24-11-13-26(14-12-24)34-32(39)37(2)19-22-4-3-5-25(17-22)23-9-7-21(8-10-23)18-29-30(38)36-33(40)42-29/h3-17,29H,18-19H2,1-2H3,(H,34,39)(H,36,38,40)
• InChIKey: GEMDSOBSVXLNCL-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.75
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-1-methyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea?

The IUPAC name of 1-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-1-methyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea (CID 10054184) is 1-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-1-methyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea.

What is the SMILES notation for 1-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-1-methyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea?

The canonical SMILES for 1-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-1-methyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea is Cc1ccc2nc(-c3ccc(NC(=O)N(C)Cc4cccc(-c5ccc(CC6SC(=O)NC6=O)cc5)c4)cc3)sc2c1.

What is the InChIKey of 1-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-1-methyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea?

The InChIKey is GEMDSOBSVXLNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O3S2/c1-20-6-15-27-28(16-20)41-31(35-27)24-11-13-26(14-12-24)34-32(39)37(2)19-22-4-3-5-25(17-22)23-9-7-21(8-10-23)18-29-30(38)36-33(40)42-29/h3-17,29H,18-19H2,1-2H3,(H,34,39)(H,36,38,40).

What are the key properties of 1-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-1-methyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea?

1-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-1-methyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea has a molecular weight of 592.75 g/mol, XLogP of 7.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-1-methyl-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea is sourced from PubChem (CID 10054184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).