[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-nitrobenzoate

C19H15N3O5S — CID 16796710

IUPAC[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-nitrobenzoate
SMILESCC(OC(=O)c1ccccc1[N+](=O)[O-])C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H15N3O5S/c1-12(27-18(24)14-9-5-6-10-16(14)22(25)26)17(23)21-19-20-15(11-28-19)13-7-3-2-4-8-13/h2-12H,1H3,(H,20,21,23)
InChIKeyOEUAWKPSNIQLTJ-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.90
Rot. Bonds6

About [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-nitrobenzoate

[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-nitrobenzoate (PubChem CID 16796710) has the molecular formula C19H15N3O5S and a molecular weight of 397.41 g/mol. Its IUPAC name is [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-nitrobenzoate.

Molecular Properties

Compound Name[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-nitrobenzoate
PubChem CID16796710
Molecular FormulaC19H15N3O5S
Molecular Weight397.41 g/mol
Exact Mass397.07
IUPAC Name[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-nitrobenzoate
SMILESCC(OC(=O)c1ccccc1[N+](=O)[O-])C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C19H15N3O5S/c1-12(27-18(24)14-9-5-6-10-16(14)22(25)26)17(23)21-19-20-15(11-28-19)13-7-3-2-4-8-13/h2-12H,1H3,(H,20,21,23)
InChIKeyOEUAWKPSNIQLTJ-UHFFFAOYSA-N
XLogP3.90
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.90
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

[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 5-chloro-2-nitrobenzoate
CID 4779939
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775704
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759589
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 42965380
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2,3-dimethoxybenzoate
CID 2503288
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 40955639
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 3883762
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-acetamidobenzoate
CID 16520816
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-propan-2-ylbenzoate
CID 16521251
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7228998
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-methoxybenzoate
CID 2510397
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 5-methylthiophene-2-carboxylate
CID 3668963

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-nitrobenzoate?
The IUPAC name of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-nitrobenzoate (CID 16796710) is [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-nitrobenzoate.
What is the SMILES notation for [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-nitrobenzoate?
The canonical SMILES for [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-nitrobenzoate is CC(OC(=O)c1ccccc1[N+](=O)[O-])C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-nitrobenzoate?
The InChIKey is OEUAWKPSNIQLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5S/c1-12(27-18(24)14-9-5-6-10-16(14)22(25)26)17(23)21-19-20-15(11-28-19)13-7-3-2-4-8-13/h2-12H,1H3,(H,20,21,23).
What are the key properties of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-nitrobenzoate?
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-nitrobenzoate has a molecular weight of 397.41 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-nitrobenzoate is sourced from PubChem (CID 16796710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).