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

C24H19BrF4N4O4S — CID 135126193

IUPAC[(2R,3S,4R)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methyl imidazole-1-carboxylate
SMILESO=C(NC(=S)N[C@]1(c2cc(Br)ccc2F)CO[C@@H](C(F)(F)F)[C@@H]1COC(=O)n1ccnc1)c1ccccc1
InChIInChI=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-/m0/s1
InChIKeyWOJROXNTOXNVHN-GWJPWWOOSA-N
MW615.40 g/mol
LogP4.55
Rot. Bonds5

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

[(2R,3S,4R)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methyl imidazole-1-carboxylate (PubChem CID 135126193) has the molecular formula C24H19BrF4N4O4S and a molecular weight of 615.40 g/mol. Its IUPAC name is [(2R,3S,4R)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methyl imidazole-1-carboxylate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methyl imidazole-1-carboxylate
PubChem CID135126193
Molecular FormulaC24H19BrF4N4O4S
Molecular Weight615.40 g/mol
Exact Mass614.02
IUPAC Name[(2R,3S,4R)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methyl imidazole-1-carboxylate
SMILESO=C(NC(=S)N[C@]1(c2cc(Br)ccc2F)CO[C@@H](C(F)(F)F)[C@@H]1COC(=O)n1ccnc1)c1ccccc1
InChIInChI=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-/m0/s1
InChIKeyWOJROXNTOXNVHN-GWJPWWOOSA-N
XLogP4.55
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.40
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(trifluoromethyl)oxolan-3-yl]methyl imidazole-1-carboxylate?
The IUPAC name of [(2R,3S,4R)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methyl imidazole-1-carboxylate (CID 135126193) is [(2R,3S,4R)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methyl imidazole-1-carboxylate.
What is the SMILES notation for [(2R,3S,4R)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methyl imidazole-1-carboxylate?
The canonical SMILES for [(2R,3S,4R)-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 [(2R,3S,4R)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methyl imidazole-1-carboxylate?
The InChIKey is WOJROXNTOXNVHN-GWJPWWOOSA-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-/m0/s1.
What are the key properties of [(2R,3S,4R)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methyl imidazole-1-carboxylate?
[(2R,3S,4R)-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 [(2R,3S,4R)-4-(benzoylcarbamothioylamino)-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methyl imidazole-1-carboxylate is sourced from PubChem (CID 135126193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).