[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate

C19H16FN3O4 — CID 8973904

IUPAC[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccccc1F)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C19H16FN3O4/c1-11(27-17(24)9-6-12-4-2-3-5-14(12)20)18(25)21-13-7-8-15-16(10-13)23-19(26)22-15/h2-11H,1H3,(H,21,25)(H2,22,23,26)/b9-6+/t11-/m0/s1
InChIKeyXYZMLDXXXIKZGT-LAHYYIKRSA-N
MW369.35 g/mol
LogP2.58
Rot. Bonds5

About [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate

[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 8973904) has the molecular formula C19H16FN3O4 and a molecular weight of 369.35 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID8973904
Molecular FormulaC19H16FN3O4
Molecular Weight369.35 g/mol
Exact Mass369.11
IUPAC Name[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccccc1F)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C19H16FN3O4/c1-11(27-17(24)9-6-12-4-2-3-5-14(12)20)18(25)21-13-7-8-15-16(10-13)23-19(26)22-15/h2-11H,1H3,(H,21,25)(H2,22,23,26)/b9-6+/t11-/m0/s1
InChIKeyXYZMLDXXXIKZGT-LAHYYIKRSA-N
XLogP2.58
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 24686547
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 24688092
[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 24980237
[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-fluorophenyl)acetate
CID 24980718
[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] benzoate
CID 8106910
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2097076
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 24686598
[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2,4-difluorobenzoate
CID 2100457
[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2,6-difluorobenzoate
CID 2100586
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 16283203
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 16284378
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 24687980

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 8973904) is [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccccc1F)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is XYZMLDXXXIKZGT-LAHYYIKRSA-N. The full InChI is InChI=1S/C19H16FN3O4/c1-11(27-17(24)9-6-12-4-2-3-5-14(12)20)18(25)21-13-7-8-15-16(10-13)23-19(26)22-15/h2-11H,1H3,(H,21,25)(H2,22,23,26)/b9-6+/t11-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 369.35 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 8973904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).