[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate

C18H12F3N3O5S2 — CID 27774937

IUPAC[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
SMILESO=C(COC(=O)Cc1csc(-c2cccs2)n1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C18H12F3N3O5S2/c19-18(20,21)12-7-11(24(27)28)3-4-13(12)23-15(25)8-29-16(26)6-10-9-31-17(22-10)14-2-1-5-30-14/h1-5,7,9H,6,8H2,(H,23,25)
InChIKeyOEIVXSGAAJNAAB-UHFFFAOYSA-N
MW471.44 g/mol
LogP4.52
Rot. Bonds7

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

[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate (PubChem CID 27774937) has the molecular formula C18H12F3N3O5S2 and a molecular weight of 471.44 g/mol. Its IUPAC name is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
PubChem CID27774937
Molecular FormulaC18H12F3N3O5S2
Molecular Weight471.44 g/mol
Exact Mass471.02
IUPAC Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
SMILESO=C(COC(=O)Cc1csc(-c2cccs2)n1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C18H12F3N3O5S2/c19-18(20,21)12-7-11(24(27)28)3-4-13(12)23-15(25)8-29-16(26)6-10-9-31-17(22-10)14-2-1-5-30-14/h1-5,7,9H,6,8H2,(H,23,25)
InChIKeyOEIVXSGAAJNAAB-UHFFFAOYSA-N
XLogP4.52
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 54.52
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-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] propanoate
CID 7851443
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27789186
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 46826649
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 46815957
[2-(2-ethoxyanilino)-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 8505147
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] butanoate
CID 7796971
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 27774898
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-methylpentanoate
CID 7848416
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 27775312
[2-(3-nitroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129391
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7266172
N-[4-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 26062453

Frequently Asked Questions

What is the IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate?
The IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate (CID 27774937) is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate is O=C(COC(=O)Cc1csc(-c2cccs2)n1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate?
The InChIKey is OEIVXSGAAJNAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O5S2/c19-18(20,21)12-7-11(24(27)28)3-4-13(12)23-15(25)8-29-16(26)6-10-9-31-17(22-10)14-2-1-5-30-14/h1-5,7,9H,6,8H2,(H,23,25).
What are the key properties of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate?
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate has a molecular weight of 471.44 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 27774937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).