[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate

C19H11ClF3N3O5S — CID 27789186

IUPAC[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESO=C(COC(=O)c1csc(-c2cccc(Cl)c2)n1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C19H11ClF3N3O5S/c20-11-3-1-2-10(6-11)17-25-15(9-32-17)18(28)31-8-16(27)24-14-5-4-12(26(29)30)7-13(14)19(21,22)23/h1-7,9H,8H2,(H,24,27)
InChIKeyKXPHKMHVEKCCAF-UHFFFAOYSA-N
MW485.83 g/mol
LogP5.19
Rot. Bonds6

About [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate

[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 27789186) has the molecular formula C19H11ClF3N3O5S and a molecular weight of 485.83 g/mol. Its IUPAC name is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID27789186
Molecular FormulaC19H11ClF3N3O5S
Molecular Weight485.83 g/mol
Exact Mass485.01
IUPAC Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESO=C(COC(=O)c1csc(-c2cccc(Cl)c2)n1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C19H11ClF3N3O5S/c20-11-3-1-2-10(6-11)17-25-15(9-32-17)18(28)31-8-16(27)24-14-5-4-12(26(29)30)7-13(14)19(21,22)23/h1-7,9H,8H2,(H,24,27)
InChIKeyKXPHKMHVEKCCAF-UHFFFAOYSA-N
XLogP5.19
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.83
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27789192
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27789146
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27789125
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 27774937
2-(3-chlorophenyl)-N-(2-methoxy-5-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 112773660
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27789181
[2-(4-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824348
[2-(butan-2-ylamino)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46827348
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] propanoate
CID 7851443
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-methylpentanoate
CID 7848416
2-(3-chlorophenyl)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-4-carboxamide
CID 134059905
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 55317641

Frequently Asked Questions

What is the IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate (CID 27789186) is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate is O=C(COC(=O)c1csc(-c2cccc(Cl)c2)n1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is KXPHKMHVEKCCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N3O5S/c20-11-3-1-2-10(6-11)17-25-15(9-32-17)18(28)31-8-16(27)24-14-5-4-12(26(29)30)7-13(14)19(21,22)23/h1-7,9H,8H2,(H,24,27).
What are the key properties of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate?
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 485.83 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 27789186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).