[(2S,3R,4S)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methyl imidazole-1-carboxylate

C₂₄H₁₉BrF₄N₄O₄S — CID 153328466

About [(2S,3R,4S)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methyl imidazole-1-carboxylate

[(2S,3R,4S)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methyl imidazole-1-carboxylate (PubChem CID 153328466) has the molecular formula C₂₄H₁₉BrF₄N₄O₄S and a molecular weight of 615.40 g/mol. Its IUPAC name is [(2S,3R,4S)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methyl imidazole-1-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R,4S)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methyl imidazole-1-carboxylate
• PubChem CID: 153328466
• Molecular Formula: C₂₄H₁₉BrF₄N₄O₄S
• Molecular Weight: 615.40 g/mol
• Exact Mass: 614.02
• IUPAC Name: [(2S,3R,4S)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methyl imidazole-1-carboxylate
• SMILES: O=C(NC(=S)N[C@@]1(c2cc(Br)ccc2F)CO[C@H](C(F)(F)F)[C@H]1COC(=O)n1ccnc1)c1ccccc1
• InChI: InChI=1S/C24H19BrF4N4O4S/c25-15-6-7-18(26)16(10-15)23(32-21(38)31-20(34)14-4-2-1-3-5-14)12-37-19(24(27,28)29)17(23)11-36-22(35)33-9-8-30-13-33/h1-10,13,17,19H,11-12H2,(H2,31,32,34,38)/t17-,19+,23-/m1/s1
• InChIKey: WOJROXNTOXNVHN-HFJQGTKSSA-N
• XLogP: 4.55
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.40
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methyl imidazole-1-carboxylate?

The IUPAC name of [(2S,3R,4S)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methyl imidazole-1-carboxylate (CID 153328466) is [(2S,3R,4S)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methyl imidazole-1-carboxylate.

What is the SMILES notation for [(2S,3R,4S)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methyl imidazole-1-carboxylate?

The canonical SMILES for [(2S,3R,4S)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methyl imidazole-1-carboxylate is O=C(NC(=S)N[C@@]1(c2cc(Br)ccc2F)CO[C@H](C(F)(F)F)[C@H]1COC(=O)n1ccnc1)c1ccccc1.

What is the InChIKey of [(2S,3R,4S)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methyl imidazole-1-carboxylate?

The InChIKey is WOJROXNTOXNVHN-HFJQGTKSSA-N. The full InChI is InChI=1S/C24H19BrF4N4O4S/c25-15-6-7-18(26)16(10-15)23(32-21(38)31-20(34)14-4-2-1-3-5-14)12-37-19(24(27,28)29)17(23)11-36-22(35)33-9-8-30-13-33/h1-10,13,17,19H,11-12H2,(H2,31,32,34,38)/t17-,19+,23-/m1/s1.

What are the key properties of [(2S,3R,4S)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methyl imidazole-1-carboxylate?

[(2S,3R,4S)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methyl imidazole-1-carboxylate has a molecular weight of 615.40 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methyl imidazole-1-carboxylate is sourced from PubChem (CID 153328466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153328466 — identifiers, structure, computed properties (public domain)

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