[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate

C21H17N3O5S — CID 42965380

IUPAC[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccccc1[N+](=O)[O-])C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H17N3O5S/c1-14(29-19(25)12-11-16-9-5-6-10-18(16)24(27)28)20(26)23-21-22-17(13-30-21)15-7-3-2-4-8-15/h2-14H,1H3,(H,22,23,26)/b12-11+
InChIKeyBNUWZLNOFOHKCP-VAWYXSNFSA-N
MW423.45 g/mol
LogP4.30
Rot. Bonds7

About [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate

[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 42965380) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID42965380
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC Name[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccccc1[N+](=O)[O-])C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H17N3O5S/c1-14(29-19(25)12-11-16-9-5-6-10-18(16)24(27)28)20(26)23-21-22-17(13-30-21)15-7-3-2-4-8-15/h2-14H,1H3,(H,22,23,26)/b12-11+
InChIKeyBNUWZLNOFOHKCP-VAWYXSNFSA-N
XLogP4.30
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786917
3-(2-nitrophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 1304786
[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] (E)-3-(furan-2-yl)prop-2-enoate
CID 6185293
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6151609
[(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] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4123383
[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-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605122
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605121
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
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8935588

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 42965380) is [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate is CC(OC(=O)/C=C/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] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is BNUWZLNOFOHKCP-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H17N3O5S/c1-14(29-19(25)12-11-16-9-5-6-10-18(16)24(27)28)20(26)23-21-22-17(13-30-21)15-7-3-2-4-8-15/h2-14H,1H3,(H,22,23,26)/b12-11+.
What are the key properties of [1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 423.45 g/mol, XLogP of 4.30, 7 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] (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 42965380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).