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

C23H22F3N3O4S — CID 20815522

IUPACN-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)/N=c2\scc(-c3ccc(OC(F)(F)F)cc3)n2CCCNC(C)=O)c1
InChIInChI=1S/C23H22F3N3O4S/c1-15(30)27-11-4-12-29-20(16-7-9-18(10-8-16)33-23(24,25)26)14-34-22(29)28-21(31)17-5-3-6-19(13-17)32-2/h3,5-10,13-14H,4,11-12H2,1-2H3,(H,27,30)/b28-22-
InChIKeySQPFJZMDRYAROF-SLMZUGIISA-N
MW493.51 g/mol
LogP4.39
Rot. Bonds8

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

N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide (PubChem CID 20815522) 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]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide
PubChem CID20815522
Molecular FormulaC23H22F3N3O4S
Molecular Weight493.51 g/mol
Exact Mass493.13
IUPAC NameN-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)/N=c2\scc(-c3ccc(OC(F)(F)F)cc3)n2CCCNC(C)=O)c1
InChIInChI=1S/C23H22F3N3O4S/c1-15(30)27-11-4-12-29-20(16-7-9-18(10-8-16)33-23(24,25)26)14-34-22(29)28-21(31)17-5-3-6-19(13-17)32-2/h3,5-10,13-14H,4,11-12H2,1-2H3,(H,27,30)/b28-22-
InChIKeySQPFJZMDRYAROF-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]-3-methoxybenzamide?
The IUPAC name of N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide (CID 20815522) is N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide.
What is the SMILES notation for N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide?
The canonical SMILES for N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide is COc1cccc(C(=O)/N=c2\scc(-c3ccc(OC(F)(F)F)cc3)n2CCCNC(C)=O)c1.
What is the InChIKey of N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide?
The InChIKey is SQPFJZMDRYAROF-SLMZUGIISA-N. The full InChI is InChI=1S/C23H22F3N3O4S/c1-15(30)27-11-4-12-29-20(16-7-9-18(10-8-16)33-23(24,25)26)14-34-22(29)28-21(31)17-5-3-6-19(13-17)32-2/h3,5-10,13-14H,4,11-12H2,1-2H3,(H,27,30)/b28-22-.
What are the key properties of N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide?
N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-3-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]-3-methoxybenzamide is sourced from PubChem (CID 20815522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).