[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate

C16H17N3O6S — CID 55386255

IUPAC[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
SMILESCc1csc(=O)n1CCC(=O)OC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O6S/c1-10-9-26-16(22)18(10)8-7-14(20)25-11(2)15(21)17-12-3-5-13(6-4-12)19(23)24/h3-6,9,11H,7-8H2,1-2H3,(H,17,21)
InChIKeyZYHUSKKMJFLGIQ-UHFFFAOYSA-N
MW379.39 g/mol
LogP2.09
Rot. Bonds7

About [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate

[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate (PubChem CID 55386255) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate.

Molecular Properties

Compound Name[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
PubChem CID55386255
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC Name[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
SMILESCc1csc(=O)n1CCC(=O)OC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O6S/c1-10-9-26-16(22)18(10)8-7-14(20)25-11(2)15(21)17-12-3-5-13(6-4-12)19(23)24/h3-6,9,11H,7-8H2,1-2H3,(H,17,21)
InChIKeyZYHUSKKMJFLGIQ-UHFFFAOYSA-N
XLogP2.09
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.09
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

[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 30258304
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 8783762
[(2R)-1-amino-1-oxopropan-2-yl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 40704753
[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
CID 55444150
[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 55476637
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 8783760
4-methyl-3-[2-(4-nitrophenyl)sulfonylethyl]-1,3-thiazol-2-one
CID 75454434
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 8783746
[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate
CID 55321491
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 8783747
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132141
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 24982024

Frequently Asked Questions

What is the IUPAC name of [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
The IUPAC name of [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate (CID 55386255) is [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate.
What is the SMILES notation for [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
The canonical SMILES for [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate is Cc1csc(=O)n1CCC(=O)OC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
The InChIKey is ZYHUSKKMJFLGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6S/c1-10-9-26-16(22)18(10)8-7-14(20)25-11(2)15(21)17-12-3-5-13(6-4-12)19(23)24/h3-6,9,11H,7-8H2,1-2H3,(H,17,21).
What are the key properties of [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate?
[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate has a molecular weight of 379.39 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate is sourced from PubChem (CID 55386255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).