[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate

C19H14F3N3O6S — CID 55567738

IUPAC[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCc1sc(-c2ccco2)nc1C(=O)OC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C19H14F3N3O6S/c1-9(31-18(27)15-10(2)32-17(24-15)14-4-3-7-30-14)16(26)23-13-6-5-11(25(28)29)8-12(13)19(20,21)22/h3-9H,1-2H3,(H,23,26)
InChIKeyXQVGJFLYSJBIND-UHFFFAOYSA-N
MW469.40 g/mol
LogP4.82
Rot. Bonds6

About [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate

[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 55567738) has the molecular formula C19H14F3N3O6S and a molecular weight of 469.40 g/mol. Its IUPAC name is [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID55567738
Molecular FormulaC19H14F3N3O6S
Molecular Weight469.40 g/mol
Exact Mass469.06
IUPAC Name[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCc1sc(-c2ccco2)nc1C(=O)OC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C19H14F3N3O6S/c1-9(31-18(27)15-10(2)32-17(24-15)14-4-3-7-30-14)16(26)23-13-6-5-11(25(28)29)8-12(13)19(20,21)22/h3-9H,1-2H3,(H,23,26)
InChIKeyXQVGJFLYSJBIND-UHFFFAOYSA-N
XLogP4.82
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.40
LogP ≤ 54.82
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-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631539
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8815147
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 41094039
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018507
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 8019398
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 55307869
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55322590
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
CID 5024646
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 40984932
(2R)-2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 7063301
2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 114014303
2-(furan-2-yl)-5-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbohydrazide
CID 30830165

Frequently Asked Questions

What is the IUPAC name of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate (CID 55567738) is [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate is Cc1sc(-c2ccco2)nc1C(=O)OC(C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is XQVGJFLYSJBIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O6S/c1-9(31-18(27)15-10(2)32-17(24-15)14-4-3-7-30-14)16(26)23-13-6-5-11(25(28)29)8-12(13)19(20,21)22/h3-9H,1-2H3,(H,23,26).
What are the key properties of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 469.40 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55567738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).