[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C22H19F2N3O6S2 — CID 2389755

IUPAC[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C22H19F2N3O6S2/c23-16-4-1-14(2-5-16)18-13-34-22(25-18)26-20(28)12-33-21(29)15-3-6-17(24)19(11-15)35(30,31)27-7-9-32-10-8-27/h1-6,11,13H,7-10,12H2,(H,25,26,28)
InChIKeyVDPFYHAZTHUNOW-UHFFFAOYSA-N
MW523.54 g/mol
LogP2.90
Rot. Bonds7

About [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2389755) has the molecular formula C22H19F2N3O6S2 and a molecular weight of 523.54 g/mol. Its IUPAC name is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2389755
Molecular FormulaC22H19F2N3O6S2
Molecular Weight523.54 g/mol
Exact Mass523.07
IUPAC Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C22H19F2N3O6S2/c23-16-4-1-14(2-5-16)18-13-34-22(25-18)26-20(28)12-33-21(29)15-3-6-17(24)19(11-15)35(30,31)27-7-9-32-10-8-27/h1-6,11,13H,7-10,12H2,(H,25,26,28)
InChIKeyVDPFYHAZTHUNOW-UHFFFAOYSA-N
XLogP2.90
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 2389755) is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is VDPFYHAZTHUNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O6S2/c23-16-4-1-14(2-5-16)18-13-34-22(25-18)26-20(28)12-33-21(29)15-3-6-17(24)19(11-15)35(30,31)27-7-9-32-10-8-27/h1-6,11,13H,7-10,12H2,(H,25,26,28).
What are the key properties of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 523.54 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2389755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).