[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate

C21H19N3O5S — CID 46789919

IUPAC[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate
SMILESCCc1ccc(N(C(C)=O)c2nc(COC(=O)c3ccccc3[N+](=O)[O-])cs2)cc1
InChIInChI=1S/C21H19N3O5S/c1-3-15-8-10-17(11-9-15)23(14(2)25)21-22-16(13-30-21)12-29-20(26)18-6-4-5-7-19(18)24(27)28/h4-11,13H,3,12H2,1-2H3
InChIKeyWHXBBOQYLAQPTN-UHFFFAOYSA-N
MW425.47 g/mol
LogP4.66
Rot. Bonds7

About [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate

[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate (PubChem CID 46789919) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate
PubChem CID46789919
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate
SMILESCCc1ccc(N(C(C)=O)c2nc(COC(=O)c3ccccc3[N+](=O)[O-])cs2)cc1
InChIInChI=1S/C21H19N3O5S/c1-3-15-8-10-17(11-9-15)23(14(2)25)21-22-16(13-30-21)12-29-20(26)18-6-4-5-7-19(18)24(27)28/h4-11,13H,3,12H2,1-2H3
InChIKeyWHXBBOQYLAQPTN-UHFFFAOYSA-N
XLogP4.66
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate
CID 25470926
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate
CID 7868354
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-ethylsulfinylbenzoate
CID 55374885
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxybenzoate
CID 7797536
2-O-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505745
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
CID 7958041
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1,5-dimethylpyrazole-4-carboxylate
CID 35840320
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-(dimethylamino)benzoate
CID 8530016
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-ethoxyphenoxy)acetate
CID 46538368
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-methoxyphenyl)acetate
CID 46538309
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 27540691
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate
CID 55497354

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate?
The IUPAC name of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate (CID 46789919) is [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate.
What is the SMILES notation for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate?
The canonical SMILES for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate is CCc1ccc(N(C(C)=O)c2nc(COC(=O)c3ccccc3[N+](=O)[O-])cs2)cc1.
What is the InChIKey of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate?
The InChIKey is WHXBBOQYLAQPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-3-15-8-10-17(11-9-15)23(14(2)25)21-22-16(13-30-21)12-29-20(26)18-6-4-5-7-19(18)24(27)28/h4-11,13H,3,12H2,1-2H3.
What are the key properties of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate?
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate has a molecular weight of 425.47 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate is sourced from PubChem (CID 46789919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).