[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate

C22H21N3O7S — CID 35350202

IUPAC[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
SMILESCCOc1cc(C(=O)OCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H21N3O7S/c1-4-31-19-9-15(17(25(28)29)10-18(19)30-3)21(27)32-11-20(26)24-22-23-16(12-33-22)14-7-5-13(2)6-8-14/h5-10,12H,4,11H2,1-3H3,(H,23,24,26)
InChIKeyFJUGZMQVZHITSL-UHFFFAOYSA-N
MW471.49 g/mol
LogP4.23
Rot. Bonds9

About [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate

[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate (PubChem CID 35350202) has the molecular formula C22H21N3O7S and a molecular weight of 471.49 g/mol. Its IUPAC name is [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
PubChem CID35350202
Molecular FormulaC22H21N3O7S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC Name[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
SMILESCCOc1cc(C(=O)OCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H21N3O7S/c1-4-31-19-9-15(17(25(28)29)10-18(19)30-3)21(27)32-11-20(26)24-22-23-16(12-33-22)14-7-5-13(2)6-8-14/h5-10,12H,4,11H2,1-3H3,(H,23,24,26)
InChIKeyFJUGZMQVZHITSL-UHFFFAOYSA-N
XLogP4.23
TPSA129.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.23
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-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 39752417
5-ethoxy-4-methoxy-2-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 34049444
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 35484004
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 35484177
4-ethoxy-5-methoxy-N-(4-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 18203866
[2-(2-bromoanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 55404866
5-methoxy-4-(2-methoxyethoxy)-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 55466944
[2-(3-fluoroanilino)-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666441
[2-(2,4-dimethylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615470
2-(2-methyl-3-nitrophenoxy)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 60518149
[2-(3,5-dimethylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615434
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125242

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate?
The IUPAC name of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate (CID 35350202) is [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate.
What is the SMILES notation for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate?
The canonical SMILES for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate is CCOc1cc(C(=O)OCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate?
The InChIKey is FJUGZMQVZHITSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7S/c1-4-31-19-9-15(17(25(28)29)10-18(19)30-3)21(27)32-11-20(26)24-22-23-16(12-33-22)14-7-5-13(2)6-8-14/h5-10,12H,4,11H2,1-3H3,(H,23,24,26).
What are the key properties of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate?
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate has a molecular weight of 471.49 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate is sourced from PubChem (CID 35350202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).