N-(2-phenoxyethyl)-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide

C23H18F3N3O2S — CID 117090268

IUPACN-(2-phenoxyethyl)-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCOc1ccccc1)c1ccc2nc(Nc3ccc(C(F)(F)F)cc3)sc2c1
InChIInChI=1S/C23H18F3N3O2S/c24-23(25,26)16-7-9-17(10-8-16)28-22-29-19-11-6-15(14-20(19)32-22)21(30)27-12-13-31-18-4-2-1-3-5-18/h1-11,14H,12-13H2,(H,27,30)(H,28,29)
InChIKeyAJXAWZKQTMPKGB-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.87
Rot. Bonds7

About N-(2-phenoxyethyl)-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide

N-(2-phenoxyethyl)-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide (PubChem CID 117090268) has the molecular formula C23H18F3N3O2S and a molecular weight of 457.48 g/mol. Its IUPAC name is N-(2-phenoxyethyl)-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-phenoxyethyl)-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide
PubChem CID117090268
Molecular FormulaC23H18F3N3O2S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC NameN-(2-phenoxyethyl)-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCOc1ccccc1)c1ccc2nc(Nc3ccc(C(F)(F)F)cc3)sc2c1
InChIInChI=1S/C23H18F3N3O2S/c24-23(25,26)16-7-9-17(10-8-16)28-22-29-19-11-6-15(14-20(19)32-22)21(30)27-12-13-31-18-4-2-1-3-5-18/h1-11,14H,12-13H2,(H,27,30)(H,28,29)
InChIKeyAJXAWZKQTMPKGB-UHFFFAOYSA-N
XLogP5.87
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenoxyethyl)-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2-phenoxyethyl)-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide (CID 117090268) is N-(2-phenoxyethyl)-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2-phenoxyethyl)-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2-phenoxyethyl)-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide is O=C(NCCOc1ccccc1)c1ccc2nc(Nc3ccc(C(F)(F)F)cc3)sc2c1.
What is the InChIKey of N-(2-phenoxyethyl)-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is AJXAWZKQTMPKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2S/c24-23(25,26)16-7-9-17(10-8-16)28-22-29-19-11-6-15(14-20(19)32-22)21(30)27-12-13-31-18-4-2-1-3-5-18/h1-11,14H,12-13H2,(H,27,30)(H,28,29).
What are the key properties of N-(2-phenoxyethyl)-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide?
N-(2-phenoxyethyl)-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 457.48 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenoxyethyl)-2-[4-(trifluoromethyl)anilino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 117090268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).