2-[(5S)-3-ethyl-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C21H20F3N3O3S — CID 1217933

IUPAC2-[(5S)-3-ethyl-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCN1C(=O)[C@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S/C1=N\c1cccc(OC)c1
InChIInChI=1S/C21H20F3N3O3S/c1-3-27-19(29)17(31-20(27)26-15-8-5-9-16(11-15)30-2)12-18(28)25-14-7-4-6-13(10-14)21(22,23)24/h4-11,17H,3,12H2,1-2H3,(H,25,28)/b26-20-/t17-/m0/s1
InChIKeyLSISRIBKKQFECL-VUDXFGETSA-N
MW451.47 g/mol
LogP4.69
Rot. Bonds6

About 2-[(5S)-3-ethyl-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[(5S)-3-ethyl-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 1217933) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is 2-[(5S)-3-ethyl-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5S)-3-ethyl-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID1217933
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC Name2-[(5S)-3-ethyl-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCN1C(=O)[C@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S/C1=N\c1cccc(OC)c1
InChIInChI=1S/C21H20F3N3O3S/c1-3-27-19(29)17(31-20(27)26-15-8-5-9-16(11-15)30-2)12-18(28)25-14-7-4-6-13(10-14)21(22,23)24/h4-11,17H,3,12H2,1-2H3,(H,25,28)/b26-20-/t17-/m0/s1
InChIKeyLSISRIBKKQFECL-VUDXFGETSA-N
XLogP4.69
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5S)-3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 41242615
2-[3-benzyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 3965214
3-ethyl-N-(3-methoxyphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 3411040
N-(2-bromophenyl)-2-[3-ethyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetamide
CID 21368655
N-(2,5-dimethylphenyl)-2-[3-ethyl-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 2936253
N-(3-methoxyphenyl)-2-[(5S)-2-(3-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 8715568
N-(3-ethoxyphenyl)-2-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 4026125
2-[(5S)-3-ethyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 2141678
2-[(2E)-3-ethyl-2-(4-fluorophenyl)sulfonylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 6268666
2-[(5S)-3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2373063
2-[(5S)-2-(benzenesulfonylimino)-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 42223517
N-(3-ethoxyphenyl)-2-[(5R)-2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 28718014

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-3-ethyl-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(5S)-3-ethyl-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 1217933) is 2-[(5S)-3-ethyl-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(5S)-3-ethyl-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(5S)-3-ethyl-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is CCN1C(=O)[C@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S/C1=N\c1cccc(OC)c1.
What is the InChIKey of 2-[(5S)-3-ethyl-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is LSISRIBKKQFECL-VUDXFGETSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c1-3-27-19(29)17(31-20(27)26-15-8-5-9-16(11-15)30-2)12-18(28)25-14-7-4-6-13(10-14)21(22,23)24/h4-11,17H,3,12H2,1-2H3,(H,25,28)/b26-20-/t17-/m0/s1.
What are the key properties of 2-[(5S)-3-ethyl-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(5S)-3-ethyl-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 451.47 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-3-ethyl-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 1217933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).