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

C24H19BrF4N4O6S2 — CID 135126226

IUPAC[(2R,3S,4R)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethylsulfonyl)oxolan-3-yl]methyl imidazole-1-carboxylate
SMILESO=C(NC(=S)N[C@]1(c2cc(Br)ccc2F)CO[C@H](S(=O)(=O)C(F)(F)F)[C@@H]1COC(=O)n1ccnc1)c1ccccc1
InChIInChI=1S/C24H19BrF4N4O6S2/c25-15-6-7-18(26)16(10-15)23(32-21(40)31-19(34)14-4-2-1-3-5-14)12-39-20(41(36,37)24(27,28)29)17(23)11-38-22(35)33-9-8-30-13-33/h1-10,13,17,20H,11-12H2,(H2,31,32,34,40)/t17-,20+,23-/m0/s1
InChIKeyFTDBKOACTDFSGC-WGGBDISSSA-N
MW679.47 g/mol
LogP3.88
Rot. Bonds6

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

[(2R,3S,4R)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethylsulfonyl)oxolan-3-yl]methyl imidazole-1-carboxylate (PubChem CID 135126226) has the molecular formula C24H19BrF4N4O6S2 and a molecular weight of 679.47 g/mol. Its IUPAC name is [(2R,3S,4R)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethylsulfonyl)oxolan-3-yl]methyl imidazole-1-carboxylate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethylsulfonyl)oxolan-3-yl]methyl imidazole-1-carboxylate
PubChem CID135126226
Molecular FormulaC24H19BrF4N4O6S2
Molecular Weight679.47 g/mol
Exact Mass677.99
IUPAC Name[(2R,3S,4R)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethylsulfonyl)oxolan-3-yl]methyl imidazole-1-carboxylate
SMILESO=C(NC(=S)N[C@]1(c2cc(Br)ccc2F)CO[C@H](S(=O)(=O)C(F)(F)F)[C@@H]1COC(=O)n1ccnc1)c1ccccc1
InChIInChI=1S/C24H19BrF4N4O6S2/c25-15-6-7-18(26)16(10-15)23(32-21(40)31-19(34)14-4-2-1-3-5-14)12-39-20(41(36,37)24(27,28)29)17(23)11-38-22(35)33-9-8-30-13-33/h1-10,13,17,20H,11-12H2,(H2,31,32,34,40)/t17-,20+,23-/m0/s1
InChIKeyFTDBKOACTDFSGC-WGGBDISSSA-N
XLogP3.88
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.47
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethylsulfonyl)oxolan-3-yl]methyl imidazole-1-carboxylate?
The IUPAC name of [(2R,3S,4R)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethylsulfonyl)oxolan-3-yl]methyl imidazole-1-carboxylate (CID 135126226) is [(2R,3S,4R)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethylsulfonyl)oxolan-3-yl]methyl imidazole-1-carboxylate.
What is the SMILES notation for [(2R,3S,4R)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethylsulfonyl)oxolan-3-yl]methyl imidazole-1-carboxylate?
The canonical SMILES for [(2R,3S,4R)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethylsulfonyl)oxolan-3-yl]methyl imidazole-1-carboxylate is O=C(NC(=S)N[C@]1(c2cc(Br)ccc2F)CO[C@H](S(=O)(=O)C(F)(F)F)[C@@H]1COC(=O)n1ccnc1)c1ccccc1.
What is the InChIKey of [(2R,3S,4R)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethylsulfonyl)oxolan-3-yl]methyl imidazole-1-carboxylate?
The InChIKey is FTDBKOACTDFSGC-WGGBDISSSA-N. The full InChI is InChI=1S/C24H19BrF4N4O6S2/c25-15-6-7-18(26)16(10-15)23(32-21(40)31-19(34)14-4-2-1-3-5-14)12-39-20(41(36,37)24(27,28)29)17(23)11-38-22(35)33-9-8-30-13-33/h1-10,13,17,20H,11-12H2,(H2,31,32,34,40)/t17-,20+,23-/m0/s1.
What are the key properties of [(2R,3S,4R)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethylsulfonyl)oxolan-3-yl]methyl imidazole-1-carboxylate?
[(2R,3S,4R)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethylsulfonyl)oxolan-3-yl]methyl imidazole-1-carboxylate has a molecular weight of 679.47 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethylsulfonyl)oxolan-3-yl]methyl imidazole-1-carboxylate is sourced from PubChem (CID 135126226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).