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

C21H19N3O7S2 — CID 23912574

IUPAC[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1
InChIInChI=1S/C21H19N3O7S2/c1-13(2)14-3-5-15(6-4-14)20(26)31-12-18(25)23-21-22-11-19(32-21)33(29,30)17-9-7-16(8-10-17)24(27)28/h3-11,13H,12H2,1-2H3,(H,22,23,25)
InChIKeyFYGXBZRQSWLCLC-UHFFFAOYSA-N
MW489.53 g/mol
LogP3.80
Rot. Bonds8

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

[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate (PubChem CID 23912574) has the molecular formula C21H19N3O7S2 and a molecular weight of 489.53 g/mol. Its IUPAC name is [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
PubChem CID23912574
Molecular FormulaC21H19N3O7S2
Molecular Weight489.53 g/mol
Exact Mass489.07
IUPAC Name[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1
InChIInChI=1S/C21H19N3O7S2/c1-13(2)14-3-5-15(6-4-14)20(26)31-12-18(25)23-21-22-11-19(32-21)33(29,30)17-9-7-16(8-10-17)24(27)28/h3-11,13H,12H2,1-2H3,(H,22,23,25)
InChIKeyFYGXBZRQSWLCLC-UHFFFAOYSA-N
XLogP3.80
TPSA145.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.80
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'}

Analyze [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 23822134
[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] 3-aminobenzoate
CID 23731701
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 25037366
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 23740453
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 23852278
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
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] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 23989668
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 23741863
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2412653

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate?
The IUPAC name of [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate (CID 23912574) is [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate.
What is the SMILES notation for [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate?
The canonical SMILES for [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate is CC(C)c1ccc(C(=O)OCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1.
What is the InChIKey of [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate?
The InChIKey is FYGXBZRQSWLCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O7S2/c1-13(2)14-3-5-15(6-4-14)20(26)31-12-18(25)23-21-22-11-19(32-21)33(29,30)17-9-7-16(8-10-17)24(27)28/h3-11,13H,12H2,1-2H3,(H,22,23,25).
What are the key properties of [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate?
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate has a molecular weight of 489.53 g/mol, XLogP of 3.80, 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] 4-propan-2-ylbenzoate is sourced from PubChem (CID 23912574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).