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

C20H17N3O5S — CID 7759589

IUPAC[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)O[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O5S/c1-12-10-15(8-9-17(12)23(26)27)19(25)28-13(2)18(24)22-20-21-16(11-29-20)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,21,22,24)/t13-/m1/s1
InChIKeyPMHFKRLWWAFMBJ-CYBMUJFWSA-N
MW411.44 g/mol
LogP4.21
Rot. Bonds6

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

[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-4-nitrobenzoate (PubChem CID 7759589) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-4-nitrobenzoate
PubChem CID7759589
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)O[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O5S/c1-12-10-15(8-9-17(12)23(26)27)19(25)28-13(2)18(24)22-20-21-16(11-29-20)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,21,22,24)/t13-/m1/s1
InChIKeyPMHFKRLWWAFMBJ-CYBMUJFWSA-N
XLogP4.21
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.21
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 [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-4-nitrobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-nitrobenzoate
CID 16796710
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 5-chloro-2-nitrobenzoate
CID 4779939
[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
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-methoxybenzoate
CID 2510397
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-acetamidobenzoate
CID 8821041
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate
CID 4689295
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate
CID 7891821
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 43029888
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 42965380
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-(difluoromethoxy)benzoate
CID 42966355
[(2S)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 2097285

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-4-nitrobenzoate (CID 7759589) is [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)O[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)ccc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-4-nitrobenzoate?
The InChIKey is PMHFKRLWWAFMBJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-12-10-15(8-9-17(12)23(26)27)19(25)28-13(2)18(24)22-20-21-16(11-29-20)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,21,22,24)/t13-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-4-nitrobenzoate?
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-4-nitrobenzoate has a molecular weight of 411.44 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 7759589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).