[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate

C17H13N3O5S2 — CID 46608619

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
SMILESCC(OC(=O)c1csc(-c2cccs2)n1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O5S2/c1-10(15(21)18-11-4-2-5-12(8-11)20(23)24)25-17(22)13-9-27-16(19-13)14-6-3-7-26-14/h2-10H,1H3,(H,18,21)
InChIKeyQYLLCHCWHDOIKX-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.96
Rot. Bonds6

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 46608619) has the molecular formula C17H13N3O5S2 and a molecular weight of 403.44 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
PubChem CID46608619
Molecular FormulaC17H13N3O5S2
Molecular Weight403.44 g/mol
Exact Mass403.03
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
SMILESCC(OC(=O)c1csc(-c2cccs2)n1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O5S2/c1-10(15(21)18-11-4-2-5-12(8-11)20(23)24)25-17(22)13-9-27-16(19-13)14-6-3-7-26-14/h2-10H,1H3,(H,18,21)
InChIKeyQYLLCHCWHDOIKX-UHFFFAOYSA-N
XLogP3.96
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.96
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

(1-anilino-1-oxopropan-2-yl) 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 55402825
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 8976903
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 8976815
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 46608507
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46818314
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 8945925
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 8977145
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 2626072
[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
CID 55817948
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 2625561
N-(4-nitrophenyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 43032437
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 46625527

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate (CID 46608619) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate is CC(OC(=O)c1csc(-c2cccs2)n1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is QYLLCHCWHDOIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5S2/c1-10(15(21)18-11-4-2-5-12(8-11)20(23)24)25-17(22)13-9-27-16(19-13)14-6-3-7-26-14/h2-10H,1H3,(H,18,21).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 403.44 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 46608619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).