N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide

C23H22F3N3O4S — CID 20815525

IUPACN-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)/N=c2\scc(-c3ccc(OC(F)(F)F)cc3)n2CCCNC(C)=O)cc1
InChIInChI=1S/C23H22F3N3O4S/c1-15(30)27-12-3-13-29-20(16-4-10-19(11-5-16)33-23(24,25)26)14-34-22(29)28-21(31)17-6-8-18(32-2)9-7-17/h4-11,14H,3,12-13H2,1-2H3,(H,27,30)/b28-22-
InChIKeyYEBFXEXXFBIVEZ-SLMZUGIISA-N
MW493.51 g/mol
LogP4.39
Rot. Bonds8

About N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide

N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide (PubChem CID 20815525) has the molecular formula C23H22F3N3O4S and a molecular weight of 493.51 g/mol. Its IUPAC name is N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide
PubChem CID20815525
Molecular FormulaC23H22F3N3O4S
Molecular Weight493.51 g/mol
Exact Mass493.13
IUPAC NameN-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)/N=c2\scc(-c3ccc(OC(F)(F)F)cc3)n2CCCNC(C)=O)cc1
InChIInChI=1S/C23H22F3N3O4S/c1-15(30)27-12-3-13-29-20(16-4-10-19(11-5-16)33-23(24,25)26)14-34-22(29)28-21(31)17-6-8-18(32-2)9-7-17/h4-11,14H,3,12-13H2,1-2H3,(H,27,30)/b28-22-
InChIKeyYEBFXEXXFBIVEZ-SLMZUGIISA-N
XLogP4.39
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
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 N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide?
The IUPAC name of N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide (CID 20815525) is N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide.
What is the SMILES notation for N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide?
The canonical SMILES for N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide is COc1ccc(C(=O)/N=c2\scc(-c3ccc(OC(F)(F)F)cc3)n2CCCNC(C)=O)cc1.
What is the InChIKey of N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide?
The InChIKey is YEBFXEXXFBIVEZ-SLMZUGIISA-N. The full InChI is InChI=1S/C23H22F3N3O4S/c1-15(30)27-12-3-13-29-20(16-4-10-19(11-5-16)33-23(24,25)26)14-34-22(29)28-21(31)17-6-8-18(32-2)9-7-17/h4-11,14H,3,12-13H2,1-2H3,(H,27,30)/b28-22-.
What are the key properties of N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide?
N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide has a molecular weight of 493.51 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide is sourced from PubChem (CID 20815525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).