[2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

C19H12F4N2O5S2 — CID 16513262

IUPAC[2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1nc(-c2cc(F)ccc2F)cs1
InChIInChI=1S/C19H12F4N2O5S2/c20-11-3-6-14(21)13(7-11)15-9-31-19(24-15)25-16(26)8-30-17(27)10-1-4-12(5-2-10)32(28,29)18(22)23/h1-7,9,18H,8H2,(H,24,25,26)
InChIKeyYNXHNOLQTKEGEY-UHFFFAOYSA-N
MW488.44 g/mol
LogP3.88
Rot. Bonds7

About [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

[2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 16513262) has the molecular formula C19H12F4N2O5S2 and a molecular weight of 488.44 g/mol. Its IUPAC name is [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID16513262
Molecular FormulaC19H12F4N2O5S2
Molecular Weight488.44 g/mol
Exact Mass488.01
IUPAC Name[2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1nc(-c2cc(F)ccc2F)cs1
InChIInChI=1S/C19H12F4N2O5S2/c20-11-3-6-14(21)13(7-11)15-9-31-19(24-15)25-16(26)8-30-17(27)10-1-4-12(5-2-10)32(28,29)18(22)23/h1-7,9,18H,8H2,(H,24,25,26)
InChIKeyYNXHNOLQTKEGEY-UHFFFAOYSA-N
XLogP3.88
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (CID 16513262) is [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1nc(-c2cc(F)ccc2F)cs1.
What is the InChIKey of [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is YNXHNOLQTKEGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F4N2O5S2/c20-11-3-6-14(21)13(7-11)15-9-31-19(24-15)25-16(26)8-30-17(27)10-1-4-12(5-2-10)32(28,29)18(22)23/h1-7,9,18H,8H2,(H,24,25,26).
What are the key properties of [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
[2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 488.44 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 16513262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).