1-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea

C21H20F3N3O4S2 — CID 40879548

About 1-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea

1-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 40879548) has the molecular formula C21H20F3N3O4S2 and a molecular weight of 499.54 g/mol. Its IUPAC name is 1-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 40879548
• Molecular Formula: C21H20F3N3O4S2
• Molecular Weight: 499.54 g/mol
• Exact Mass: 499.08
• IUPAC Name: 1-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CC1(C)SC(=S)N(Cc2ccc3c(c2)OCO3)[C@@H]1N(O)C(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C21H20F3N3O4S2/c1-20(2)17(27(29)18(28)25-14-5-3-4-13(9-14)21(22,23)24)26(19(32)33-20)10-12-6-7-15-16(8-12)31-11-30-15/h3-9,17,29H,10-11H2,1-2H3,(H,25,28)/t17-/m1/s1
• InChIKey: GHJUPZCBWKUUJI-QGZVFWFLSA-N
• XLogP: 5.30
• TPSA: 74.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.54
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea (CID 40879548) is 1-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea is CC1(C)SC(=S)N(Cc2ccc3c(c2)OCO3)[C@@H]1N(O)C(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is GHJUPZCBWKUUJI-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20F3N3O4S2/c1-20(2)17(27(29)18(28)25-14-5-3-4-13(9-14)21(22,23)24)26(19(32)33-20)10-12-6-7-15-16(8-12)31-11-30-15/h3-9,17,29H,10-11H2,1-2H3,(H,25,28)/t17-/m1/s1.

What are the key properties of 1-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea?

1-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 499.54 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 40879548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).