2-[2-[2-[N-[(E)-benzylideneamino]-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide

C22H19F3N4O2S2 — CID 46683865

IUPAC2-[2-[2-[N-[(E)-benzylideneamino]-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
SMILESCc1nc(SCC(=O)N(/N=C/c2ccccc2)c2cccc(C(F)(F)F)c2)sc1CC(N)=O
InChIInChI=1S/C22H19F3N4O2S2/c1-14-18(11-19(26)30)33-21(28-14)32-13-20(31)29(27-12-15-6-3-2-4-7-15)17-9-5-8-16(10-17)22(23,24)25/h2-10,12H,11,13H2,1H3,(H2,26,30)/b27-12+
InChIKeyZOLOUTGLSIAACO-KKMKTNMSSA-N
MW492.55 g/mol
LogP4.66
Rot. Bonds8

About 2-[2-[2-[N-[(E)-benzylideneamino]-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide

2-[2-[2-[N-[(E)-benzylideneamino]-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide (PubChem CID 46683865) has the molecular formula C22H19F3N4O2S2 and a molecular weight of 492.55 g/mol. Its IUPAC name is 2-[2-[2-[N-[(E)-benzylideneamino]-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[2-[2-[N-[(E)-benzylideneamino]-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
PubChem CID46683865
Molecular FormulaC22H19F3N4O2S2
Molecular Weight492.55 g/mol
Exact Mass492.09
IUPAC Name2-[2-[2-[N-[(E)-benzylideneamino]-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
SMILESCc1nc(SCC(=O)N(/N=C/c2ccccc2)c2cccc(C(F)(F)F)c2)sc1CC(N)=O
InChIInChI=1S/C22H19F3N4O2S2/c1-14-18(11-19(26)30)33-21(28-14)32-13-20(31)29(27-12-15-6-3-2-4-7-15)17-9-5-8-16(10-17)22(23,24)25/h2-10,12H,11,13H2,1H3,(H2,26,30)/b27-12+
InChIKeyZOLOUTGLSIAACO-KKMKTNMSSA-N
XLogP4.66
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[N-[(E)-benzylideneamino]-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide?
The IUPAC name of 2-[2-[2-[N-[(E)-benzylideneamino]-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide (CID 46683865) is 2-[2-[2-[N-[(E)-benzylideneamino]-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for 2-[2-[2-[N-[(E)-benzylideneamino]-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for 2-[2-[2-[N-[(E)-benzylideneamino]-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide is Cc1nc(SCC(=O)N(/N=C/c2ccccc2)c2cccc(C(F)(F)F)c2)sc1CC(N)=O.
What is the InChIKey of 2-[2-[2-[N-[(E)-benzylideneamino]-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide?
The InChIKey is ZOLOUTGLSIAACO-KKMKTNMSSA-N. The full InChI is InChI=1S/C22H19F3N4O2S2/c1-14-18(11-19(26)30)33-21(28-14)32-13-20(31)29(27-12-15-6-3-2-4-7-15)17-9-5-8-16(10-17)22(23,24)25/h2-10,12H,11,13H2,1H3,(H2,26,30)/b27-12+.
What are the key properties of 2-[2-[2-[N-[(E)-benzylideneamino]-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide?
2-[2-[2-[N-[(E)-benzylideneamino]-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide has a molecular weight of 492.55 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[N-[(E)-benzylideneamino]-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 46683865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).