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

C22H19FN4O6S — CID 23849526

IUPAC[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C22H19FN4O6S/c23-16-4-1-14(2-5-16)17-13-34-22(24-17)25-20(28)12-33-21(29)15-3-6-18(19(11-15)27(30)31)26-7-9-32-10-8-26/h1-6,11,13H,7-10,12H2,(H,24,25,28)
InChIKeyMODGTQDSQPXWKI-UHFFFAOYSA-N
MW486.48 g/mol
LogP3.49
Rot. Bonds7

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

[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 23849526) has the molecular formula C22H19FN4O6S and a molecular weight of 486.48 g/mol. Its IUPAC name is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
PubChem CID23849526
Molecular FormulaC22H19FN4O6S
Molecular Weight486.48 g/mol
Exact Mass486.10
IUPAC Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C22H19FN4O6S/c23-16-4-1-14(2-5-16)17-13-34-22(24-17)25-20(28)12-33-21(29)15-3-6-18(19(11-15)27(30)31)26-7-9-32-10-8-26/h1-6,11,13H,7-10,12H2,(H,24,25,28)
InChIKeyMODGTQDSQPXWKI-UHFFFAOYSA-N
XLogP3.49
TPSA123.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 5092383
N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17113804
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378426
4-morpholin-4-yl-3-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 17110860
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
CID 3563978
methyl 3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
CID 55753653
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 23740453
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 39752417
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 29169236
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 4280625
[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 4-fluorobenzoate
CID 23988138
4-morpholin-4-yl-3-nitro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 5214969

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate (CID 23849526) is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate.
What is the SMILES notation for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The canonical SMILES for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate is O=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
The InChIKey is MODGTQDSQPXWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O6S/c23-16-4-1-14(2-5-16)17-13-34-22(24-17)25-20(28)12-33-21(29)15-3-6-18(19(11-15)27(30)31)26-7-9-32-10-8-26/h1-6,11,13H,7-10,12H2,(H,24,25,28).
What are the key properties of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 486.48 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 23849526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).