[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate

C22H16N4O5S — CID 55318802

IUPAC[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
SMILESCC(OC(=O)c1ccc2ccccc2n1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C22H16N4O5S/c1-13(31-21(28)18-10-9-14-5-2-3-8-17(14)23-18)20(27)25-22-24-19(12-32-22)15-6-4-7-16(11-15)26(29)30/h2-13H,1H3,(H,24,25,27)
InChIKeyTUZAHUNVIVSSEN-UHFFFAOYSA-N
MW448.46 g/mol
LogP4.45
Rot. Bonds6

About [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate

[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate (PubChem CID 55318802) has the molecular formula C22H16N4O5S and a molecular weight of 448.46 g/mol. Its IUPAC name is [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
PubChem CID55318802
Molecular FormulaC22H16N4O5S
Molecular Weight448.46 g/mol
Exact Mass448.08
IUPAC Name[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
SMILESCC(OC(=O)c1ccc2ccccc2n1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C22H16N4O5S/c1-13(31-21(28)18-10-9-14-5-2-3-8-17(14)23-18)20(27)25-22-24-19(12-32-22)15-6-4-7-16(11-15)26(29)30/h2-13H,1H3,(H,24,25,27)
InChIKeyTUZAHUNVIVSSEN-UHFFFAOYSA-N
XLogP4.45
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.45
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'}

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Related Compounds

[(2S)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 40956565
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 3590178
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 43029888
[(2S)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 2097285
[(2R)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 40898250
(2S)-2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 2384514
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 42982418
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 55311068
methyl 4-[(E)-3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 55323505
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-[(2-phenylacetyl)amino]propanoate
CID 55509189
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
CID 46789309
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-acetamido-3-thiophen-2-ylpropanoate
CID 46695115

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate?
The IUPAC name of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate (CID 55318802) is [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate.
What is the SMILES notation for [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate?
The canonical SMILES for [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate is CC(OC(=O)c1ccc2ccccc2n1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate?
The InChIKey is TUZAHUNVIVSSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O5S/c1-13(31-21(28)18-10-9-14-5-2-3-8-17(14)23-18)20(27)25-22-24-19(12-32-22)15-6-4-7-16(11-15)26(29)30/h2-13H,1H3,(H,24,25,27).
What are the key properties of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate?
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate has a molecular weight of 448.46 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate is sourced from PubChem (CID 55318802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).