[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate

C21H19N3O6S — CID 39752417

IUPAC[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H19N3O6S/c1-3-29-18-9-8-15(10-17(18)24(27)28)20(26)30-11-19(25)23-21-22-16(12-31-21)14-6-4-13(2)5-7-14/h4-10,12H,3,11H2,1-2H3,(H,22,23,25)
InChIKeyLHRASDQYMANHKE-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.22
Rot. Bonds8

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

[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate (PubChem CID 39752417) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
PubChem CID39752417
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H19N3O6S/c1-3-29-18-9-8-15(10-17(18)24(27)28)20(26)30-11-19(25)23-21-22-16(12-31-21)14-6-4-13(2)5-7-14/h4-10,12H,3,11H2,1-2H3,(H,22,23,25)
InChIKeyLHRASDQYMANHKE-UHFFFAOYSA-N
XLogP4.22
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate 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-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 35350202
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-ethoxy-3-nitrobenzamide
CID 1280364
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390137
methyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-3-nitrobenzoate
CID 55490384
methyl 3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
CID 55753653
2-(2-methyl-3-nitrophenoxy)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 60518149
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 19177611
[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23943642
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388457
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7768587
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406670
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 23849526

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
The IUPAC name of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate (CID 39752417) is [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate.
What is the SMILES notation for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
The canonical SMILES for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate is CCOc1ccc(C(=O)OCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
The InChIKey is LHRASDQYMANHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-3-29-18-9-8-15(10-17(18)24(27)28)20(26)30-11-19(25)23-21-22-16(12-31-21)14-6-4-13(2)5-7-14/h4-10,12H,3,11H2,1-2H3,(H,22,23,25).
What are the key properties of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate has a molecular weight of 441.47 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate is sourced from PubChem (CID 39752417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).