[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate

C22H20N4O7S — CID 55316660

IUPAC[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate
SMILESCOc1ccccc1NC(=O)Cc1nc(COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C22H20N4O7S/c1-32-18-8-3-2-7-17(18)25-19(27)10-20-24-15(13-34-20)12-33-21(28)11-23-22(29)14-5-4-6-16(9-14)26(30)31/h2-9,13H,10-12H2,1H3,(H,23,29)(H,25,27)
InChIKeyQBZRAFXYQHAQJD-UHFFFAOYSA-N
MW484.49 g/mol
LogP2.71
Rot. Bonds10

About [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate

[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 55316660) has the molecular formula C22H20N4O7S and a molecular weight of 484.49 g/mol. Its IUPAC name is [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID55316660
Molecular FormulaC22H20N4O7S
Molecular Weight484.49 g/mol
Exact Mass484.11
IUPAC Name[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate
SMILESCOc1ccccc1NC(=O)Cc1nc(COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C22H20N4O7S/c1-32-18-8-3-2-7-17(18)25-19(27)10-20-24-15(13-34-20)12-33-21(28)11-23-22(29)14-5-4-6-16(9-14)26(30)31/h2-9,13H,10-12H2,1H3,(H,23,29)(H,25,27)
InChIKeyQBZRAFXYQHAQJD-UHFFFAOYSA-N
XLogP2.71
TPSA149.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 52.71
H-Bond Donors ≤ 52
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-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-methoxybenzoyl)amino]acetate
CID 46601597
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-fluorobenzoyl)amino]acetate
CID 2535825
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 55927892
[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-thiophen-3-ylpropanoate
CID 55373574
[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 55358892
N-(2-methoxyphenyl)-2-(3-nitroanilino)acetamide
CID 9081418
(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269465
[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55442807
[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 33420129
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269769
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 2123578
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 35835271

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate (CID 55316660) is [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate is COc1ccccc1NC(=O)Cc1nc(COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is QBZRAFXYQHAQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O7S/c1-32-18-8-3-2-7-17(18)25-19(27)10-20-24-15(13-34-20)12-33-21(28)11-23-22(29)14-5-4-6-16(9-14)26(30)31/h2-9,13H,10-12H2,1H3,(H,23,29)(H,25,27).
What are the key properties of [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate?
[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 484.49 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 55316660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).