[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate

C19H14FN3O7S2 — CID 23741863

IUPAC[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
SMILESO=C(COC(=O)Cc1ccc(F)cc1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C19H14FN3O7S2/c20-13-3-1-12(2-4-13)9-17(25)30-11-16(24)22-19-21-10-18(31-19)32(28,29)15-7-5-14(6-8-15)23(26)27/h1-8,10H,9,11H2,(H,21,22,24)
InChIKeyORDJEISADMOONA-UHFFFAOYSA-N
MW479.47 g/mol
LogP2.75
Rot. Bonds8

About [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate

[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate (PubChem CID 23741863) has the molecular formula C19H14FN3O7S2 and a molecular weight of 479.47 g/mol. Its IUPAC name is [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
PubChem CID23741863
Molecular FormulaC19H14FN3O7S2
Molecular Weight479.47 g/mol
Exact Mass479.03
IUPAC Name[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
SMILESO=C(COC(=O)Cc1ccc(F)cc1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C19H14FN3O7S2/c20-13-3-1-12(2-4-13)9-17(25)30-11-16(24)22-19-21-10-18(31-19)32(28,29)15-7-5-14(6-8-15)23(26)27/h1-8,10H,9,11H2,(H,21,22,24)
InChIKeyORDJEISADMOONA-UHFFFAOYSA-N
XLogP2.75
TPSA145.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 52.75
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-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 23850364
2-(4-chlorophenyl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 2202172
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 23822134
2-(2-ethoxyphenoxy)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 3899391
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-aminobenzoate
CID 23731701
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2412653
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 23912574
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 23936280
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 23852278
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 25037366
2-methyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
CID 3542122
2-(4-acetyl-2-methoxyphenoxy)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 26251785

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The IUPAC name of [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate (CID 23741863) is [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate.
What is the SMILES notation for [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The canonical SMILES for [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate is O=C(COC(=O)Cc1ccc(F)cc1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
The InChIKey is ORDJEISADMOONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O7S2/c20-13-3-1-12(2-4-13)9-17(25)30-11-16(24)22-19-21-10-18(31-19)32(28,29)15-7-5-14(6-8-15)23(26)27/h1-8,10H,9,11H2,(H,21,22,24).
What are the key properties of [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate?
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate has a molecular weight of 479.47 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 23741863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).