[2-(3-nitroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate

C17H13N3O5S2 — CID 9129391

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
SMILESO=C(COC(=O)Cc1csc(-c2ccsc2)n1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O5S2/c21-15(18-12-2-1-3-14(6-12)20(23)24)8-25-16(22)7-13-10-27-17(19-13)11-4-5-26-9-11/h1-6,9-10H,7-8H2,(H,18,21)
InChIKeyRLGYZXPJQJRXNN-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.50
Rot. Bonds7

About [2-(3-nitroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate

[2-(3-nitroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate (PubChem CID 9129391) has the molecular formula C17H13N3O5S2 and a molecular weight of 403.44 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
PubChem CID9129391
Molecular FormulaC17H13N3O5S2
Molecular Weight403.44 g/mol
Exact Mass403.03
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
SMILESO=C(COC(=O)Cc1csc(-c2ccsc2)n1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O5S2/c21-15(18-12-2-1-3-14(6-12)20(23)24)8-25-16(22)7-13-10-27-17(19-13)11-4-5-26-9-11/h1-6,9-10H,7-8H2,(H,18,21)
InChIKeyRLGYZXPJQJRXNN-UHFFFAOYSA-N
XLogP3.50
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.50
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

[2-(3-methoxyanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129205
[2-(4-fluoroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129152
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130860
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(3-nitrophenyl)acetamide
CID 51180014
methyl 3-[[2-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 36711210
(2-nitrophenyl)methyl 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129682
(2-amino-2-oxoethyl) 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129066
N-(3-cyanophenyl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 8927230
N-[3-(dimethylsulfamoyl)phenyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 9255503
2-(2-methyl-1,3-thiazol-4-yl)-N-(3-nitrophenyl)acetamide
CID 19242160
[2-(3-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633461
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130865

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate (CID 9129391) is [2-(3-nitroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate is O=C(COC(=O)Cc1csc(-c2ccsc2)n1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate?
The InChIKey is RLGYZXPJQJRXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5S2/c21-15(18-12-2-1-3-14(6-12)20(23)24)8-25-16(22)7-13-10-27-17(19-13)11-4-5-26-9-11/h1-6,9-10H,7-8H2,(H,18,21).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate?
[2-(3-nitroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate has a molecular weight of 403.44 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 9129391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).