[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate

C19H13FN2O5S — CID 8824379

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2csc(-c3ccc(F)cc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H13FN2O5S/c1-11-2-3-13(8-16(11)22(25)26)17(23)9-27-19(24)15-10-28-18(21-15)12-4-6-14(20)7-5-12/h2-8,10H,9H2,1H3
InChIKeyZZNKXIHFHOFIBY-UHFFFAOYSA-N
MW400.39 g/mol
LogP4.21
Rot. Bonds6

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 8824379) has the molecular formula C19H13FN2O5S and a molecular weight of 400.39 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID8824379
Molecular FormulaC19H13FN2O5S
Molecular Weight400.39 g/mol
Exact Mass400.05
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2csc(-c3ccc(F)cc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H13FN2O5S/c1-11-2-3-13(8-16(11)22(25)26)17(23)9-27-19(24)15-10-28-18(21-15)12-4-6-14(20)7-5-12/h2-8,10H,9H2,1H3
InChIKeyZZNKXIHFHOFIBY-UHFFFAOYSA-N
XLogP4.21
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 54.21
H-Bond Donors ≤ 50
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-(4-fluorophenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837874
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824580
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(3-fluorophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 8807138
ethyl 2-(3-methyl-4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 53407355
[2-(4-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824348
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 46660791
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824570
[2-oxo-2-(propylamino)ethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824438
2-[4-(4-fluorobenzoyl)phenoxy]-1-(4-methyl-3-nitrophenyl)ethanone
CID 7795147
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
CID 7226218
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8629700

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate (CID 8824379) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate is Cc1ccc(C(=O)COC(=O)c2csc(-c3ccc(F)cc3)n2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is ZZNKXIHFHOFIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O5S/c1-11-2-3-13(8-16(11)22(25)26)17(23)9-27-19(24)15-10-28-18(21-15)12-4-6-14(20)7-5-12/h2-8,10H,9H2,1H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 400.39 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 8824379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).