2-[(5S)-2-[4-[(2S)-butan-2-yl]phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide

C21H21F2N3O2S — CID 135691720

IUPAC2-[(5S)-2-[4-[(2S)-butan-2-yl]phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide
SMILESCC[C@H](C)c1ccc(/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(F)cc3F)S2)cc1
InChIInChI=1S/C21H21F2N3O2S/c1-3-12(2)13-4-7-15(8-5-13)24-21-26-20(28)18(29-21)11-19(27)25-17-9-6-14(22)10-16(17)23/h4-10,12,18H,3,11H2,1-2H3,(H,25,27)(H,24,26,28)/t12-,18-/m0/s1
InChIKeyPJJCKYMAELQDCF-SGTLLEGYSA-N
MW417.48 g/mol
LogP4.73
Rot. Bonds6

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

2-[(5S)-2-[4-[(2S)-butan-2-yl]phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide (PubChem CID 135691720) has the molecular formula C21H21F2N3O2S and a molecular weight of 417.48 g/mol. Its IUPAC name is 2-[(5S)-2-[4-[(2S)-butan-2-yl]phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5S)-2-[4-[(2S)-butan-2-yl]phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide
PubChem CID135691720
Molecular FormulaC21H21F2N3O2S
Molecular Weight417.48 g/mol
Exact Mass417.13
IUPAC Name2-[(5S)-2-[4-[(2S)-butan-2-yl]phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide
SMILESCC[C@H](C)c1ccc(/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(F)cc3F)S2)cc1
InChIInChI=1S/C21H21F2N3O2S/c1-3-12(2)13-4-7-15(8-5-13)24-21-26-20(28)18(29-21)11-19(27)25-17-9-6-14(22)10-16(17)23/h4-10,12,18H,3,11H2,1-2H3,(H,25,27)(H,24,26,28)/t12-,18-/m0/s1
InChIKeyPJJCKYMAELQDCF-SGTLLEGYSA-N
XLogP4.73
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-difluorophenyl)-2-[(5R)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135692014
N-(2,4-difluorophenyl)-2-[(5R)-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135749167
N-(2,4-difluorophenyl)-2-(4-oxo-2-propylimino-1,3-thiazolidin-5-yl)acetamide
CID 135468748
N-(2,4-difluorophenyl)-2-[(5R)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135692172
N-(2,4-difluorophenyl)-2-[(5S)-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135691558
2-[(5R)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-propoxyphenyl)acetamide
CID 135704997
2-[(5S)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 135704966
2-[(5R)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 135691912
N-(2,5-dimethylphenyl)-2-[(5R)-2-(3-fluoro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135704953
2-[(5R)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 135704975
2-[(5S)-2-[(2R)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 135797711
2-[(5R)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,5-dimethylphenyl)acetamide
CID 135691905

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-[4-[(2S)-butan-2-yl]phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide?
The IUPAC name of 2-[(5S)-2-[4-[(2S)-butan-2-yl]phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide (CID 135691720) is 2-[(5S)-2-[4-[(2S)-butan-2-yl]phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[(5S)-2-[4-[(2S)-butan-2-yl]phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[(5S)-2-[4-[(2S)-butan-2-yl]phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide is CC[C@H](C)c1ccc(/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(F)cc3F)S2)cc1.
What is the InChIKey of 2-[(5S)-2-[4-[(2S)-butan-2-yl]phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide?
The InChIKey is PJJCKYMAELQDCF-SGTLLEGYSA-N. The full InChI is InChI=1S/C21H21F2N3O2S/c1-3-12(2)13-4-7-15(8-5-13)24-21-26-20(28)18(29-21)11-19(27)25-17-9-6-14(22)10-16(17)23/h4-10,12,18H,3,11H2,1-2H3,(H,25,27)(H,24,26,28)/t12-,18-/m0/s1.
What are the key properties of 2-[(5S)-2-[4-[(2S)-butan-2-yl]phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide?
2-[(5S)-2-[4-[(2S)-butan-2-yl]phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide has a molecular weight of 417.48 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-2-[4-[(2S)-butan-2-yl]phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 135691720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).