[(2S)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate

C22H21N3O6S — CID 2097285

IUPAC[(2S)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)O[C@@H](C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C22H21N3O6S/c1-13(2)30-18-9-7-15(8-10-18)21(27)31-14(3)20(26)24-22-23-19(12-32-22)16-5-4-6-17(11-16)25(28)29/h4-14H,1-3H3,(H,23,24,26)/t14-/m0/s1
InChIKeyBCWITHZAZVAJSH-AWEZNQCLSA-N
MW455.49 g/mol
LogP4.69
Rot. Bonds8

About [(2S)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate

[(2S)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate (PubChem CID 2097285) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is [(2S)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[(2S)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
PubChem CID2097285
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name[(2S)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)O[C@@H](C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C22H21N3O6S/c1-13(2)30-18-9-7-15(8-10-18)21(27)31-14(3)20(26)24-22-23-19(12-32-22)16-5-4-6-17(11-16)25(28)29/h4-14H,1-3H3,(H,23,24,26)/t14-/m0/s1
InChIKeyBCWITHZAZVAJSH-AWEZNQCLSA-N
XLogP4.69
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.69
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-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 40898250
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 3590178
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 43029888
methyl 4-[(E)-3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 55323505
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 55318802
[(2S)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 40956565
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 55311068
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 6-morpholin-4-ylpyridine-3-carboxylate
CID 16962105
(2S)-2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 2384514
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-(difluoromethoxy)benzoate
CID 42966355
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 42982418
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-methoxybenzoate
CID 2510397

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate?
The IUPAC name of [(2S)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate (CID 2097285) is [(2S)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate.
What is the SMILES notation for [(2S)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate?
The canonical SMILES for [(2S)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate is CC(C)Oc1ccc(C(=O)O[C@@H](C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1.
What is the InChIKey of [(2S)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate?
The InChIKey is BCWITHZAZVAJSH-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-13(2)30-18-9-7-15(8-10-18)21(27)31-14(3)20(26)24-22-23-19(12-32-22)16-5-4-6-17(11-16)25(28)29/h4-14H,1-3H3,(H,23,24,26)/t14-/m0/s1.
What are the key properties of [(2S)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate?
[(2S)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate has a molecular weight of 455.49 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate is sourced from PubChem (CID 2097285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).