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

C18H12FN3O5S — CID 8824348

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESO=C(COC(=O)c1csc(-c2ccc(F)cc2)n1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H12FN3O5S/c19-12-3-1-11(2-4-12)17-21-15(10-28-17)18(24)27-9-16(23)20-13-5-7-14(8-6-13)22(25)26/h1-8,10H,9H2,(H,20,23)
InChIKeyDKPOUWWQVNIGEA-UHFFFAOYSA-N
MW401.38 g/mol
LogP3.65
Rot. Bonds6

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

[2-(4-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 8824348) has the molecular formula C18H12FN3O5S and a molecular weight of 401.38 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID8824348
Molecular FormulaC18H12FN3O5S
Molecular Weight401.38 g/mol
Exact Mass401.05
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESO=C(COC(=O)c1csc(-c2ccc(F)cc2)n1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H12FN3O5S/c19-12-3-1-11(2-4-12)17-21-15(10-28-17)18(24)27-9-16(23)20-13-5-7-14(8-6-13)22(25)26/h1-8,10H,9H2,(H,20,23)
InChIKeyDKPOUWWQVNIGEA-UHFFFAOYSA-N
XLogP3.65
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 53.65
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'}

Analyze [2-(4-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824329
[2-(4-ethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9134946
[2-(4-tert-butylanilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736530
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 27775959
[2-(2-ethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824568
[2-oxo-2-(propylamino)ethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824438
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824461
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 38134077
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990288
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149076
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837954
[2-(4-fluoroanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 7957347

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate (CID 8824348) is [2-(4-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate is O=C(COC(=O)c1csc(-c2ccc(F)cc2)n1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is DKPOUWWQVNIGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O5S/c19-12-3-1-11(2-4-12)17-21-15(10-28-17)18(24)27-9-16(23)20-13-5-7-14(8-6-13)22(25)26/h1-8,10H,9H2,(H,20,23).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
[2-(4-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 401.38 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 8824348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).