[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate

C22H19ClFN3O6S2 — CID 2491133

IUPAC[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C22H19ClFN3O6S2/c23-18-6-5-16(35(30,31)27-7-9-32-10-8-27)11-17(18)21(29)33-12-20(28)26-22-25-19(13-34-22)14-1-3-15(24)4-2-14/h1-6,11,13H,7-10,12H2,(H,25,26,28)
InChIKeyRXOQSCUVFXGNDW-UHFFFAOYSA-N
MW539.99 g/mol
LogP3.42
Rot. Bonds7

About [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate

[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 2491133) has the molecular formula C22H19ClFN3O6S2 and a molecular weight of 539.99 g/mol. Its IUPAC name is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID2491133
Molecular FormulaC22H19ClFN3O6S2
Molecular Weight539.99 g/mol
Exact Mass539.04
IUPAC Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C22H19ClFN3O6S2/c23-18-6-5-16(35(30,31)27-7-9-32-10-8-27)11-17(18)21(29)33-12-20(28)26-22-25-19(13-34-22)14-1-3-15(24)4-2-14/h1-6,11,13H,7-10,12H2,(H,25,26,28)
InChIKeyRXOQSCUVFXGNDW-UHFFFAOYSA-N
XLogP3.42
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.99
LogP ≤ 53.42
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] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate (CID 2491133) is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate is O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is RXOQSCUVFXGNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O6S2/c23-18-6-5-16(35(30,31)27-7-9-32-10-8-27)11-17(18)21(29)33-12-20(28)26-22-25-19(13-34-22)14-1-3-15(24)4-2-14/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] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 539.99 g/mol, XLogP of 3.42, 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] 2-chloro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2491133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).