3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]propanoic acid

C23H23ClF3N3O3S — CID 20815347

IUPAC3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]propanoic acid
SMILESO=C(O)CCNCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1
InChIInChI=1S/C23H23ClF3N3O3S/c24-18-6-2-16(3-7-18)14-29-22-30(13-1-11-28-12-10-21(31)32)20(15-34-22)17-4-8-19(9-5-17)33-23(25,26)27/h2-9,15,28H,1,10-14H2,(H,31,32)/b29-22-
InChIKeyIVCRABQWJPCRFG-IADYIPOJSA-N
MW513.97 g/mol
LogP5.32
Rot. Bonds11

About 3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]propanoic acid

3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]propanoic acid (PubChem CID 20815347) has the molecular formula C23H23ClF3N3O3S and a molecular weight of 513.97 g/mol. Its IUPAC name is 3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]propanoic acid
PubChem CID20815347
Molecular FormulaC23H23ClF3N3O3S
Molecular Weight513.97 g/mol
Exact Mass513.11
IUPAC Name3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]propanoic acid
SMILESO=C(O)CCNCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1
InChIInChI=1S/C23H23ClF3N3O3S/c24-18-6-2-16(3-7-18)14-29-22-30(13-1-11-28-12-10-21(31)32)20(15-34-22)17-4-8-19(9-5-17)33-23(25,26)27/h2-9,15,28H,1,10-14H2,(H,31,32)/b29-22-
InChIKeyIVCRABQWJPCRFG-IADYIPOJSA-N
XLogP5.32
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.97
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]propanoic acid?
The IUPAC name of 3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]propanoic acid (CID 20815347) is 3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]propanoic acid.
What is the SMILES notation for 3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]propanoic acid?
The canonical SMILES for 3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]propanoic acid is O=C(O)CCNCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]propanoic acid?
The InChIKey is IVCRABQWJPCRFG-IADYIPOJSA-N. The full InChI is InChI=1S/C23H23ClF3N3O3S/c24-18-6-2-16(3-7-18)14-29-22-30(13-1-11-28-12-10-21(31)32)20(15-34-22)17-4-8-19(9-5-17)33-23(25,26)27/h2-9,15,28H,1,10-14H2,(H,31,32)/b29-22-.
What are the key properties of 3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]propanoic acid?
3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]propanoic acid has a molecular weight of 513.97 g/mol, XLogP of 5.32, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propylamino]propanoic acid is sourced from PubChem (CID 20815347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).