[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-(difluoromethylsulfonyl)benzoate

C20H16F2N2O5S2 — CID 16513259

IUPAC[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H16F2N2O5S2/c1-12(17(25)24-20-23-16(11-30-20)13-5-3-2-4-6-13)29-18(26)14-7-9-15(10-8-14)31(27,28)19(21)22/h2-12,19H,1H3,(H,23,24,25)
InChIKeyFJHHRBYOEYBPEY-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.99
Rot. Bonds7

About [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-(difluoromethylsulfonyl)benzoate

[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 16513259) has the molecular formula C20H16F2N2O5S2 and a molecular weight of 466.49 g/mol. Its IUPAC name is [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID16513259
Molecular FormulaC20H16F2N2O5S2
Molecular Weight466.49 g/mol
Exact Mass466.05
IUPAC Name[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-(difluoromethylsulfonyl)benzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H16F2N2O5S2/c1-12(17(25)24-20-23-16(11-30-20)13-5-3-2-4-6-13)29-18(26)14-7-9-15(10-8-14)31(27,28)19(21)22/h2-12,19H,1H3,(H,23,24,25)
InChIKeyFJHHRBYOEYBPEY-UHFFFAOYSA-N
XLogP3.99
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-(difluoromethylsulfonyl)benzoate (CID 16513259) is [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-(difluoromethylsulfonyl)benzoate is CC(OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is FJHHRBYOEYBPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O5S2/c1-12(17(25)24-20-23-16(11-30-20)13-5-3-2-4-6-13)29-18(26)14-7-9-15(10-8-14)31(27,28)19(21)22/h2-12,19H,1H3,(H,23,24,25).
What are the key properties of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 466.49 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 16513259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).