4-[(5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzonitrile

C19H16FN3OS — CID 137193337

IUPAC4-[(5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzonitrile
SMILESC[C@H](/N=C1/NC(=O)[C@@](C)(c2ccc(C#N)cc2)S1)c1ccc(F)cc1
InChIInChI=1S/C19H16FN3OS/c1-12(14-5-9-16(20)10-6-14)22-18-23-17(24)19(2,25-18)15-7-3-13(11-21)4-8-15/h3-10,12H,1-2H3,(H,22,23,24)/t12-,19+/m0/s1
InChIKeyCEVRVMYICCCFIS-HXPMCKFVSA-N
MW353.42 g/mol
LogP3.89
Rot. Bonds3

About 4-[(5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzonitrile

4-[(5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzonitrile (PubChem CID 137193337) has the molecular formula C19H16FN3OS and a molecular weight of 353.42 g/mol. Its IUPAC name is 4-[(5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[(5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzonitrile
PubChem CID137193337
Molecular FormulaC19H16FN3OS
Molecular Weight353.42 g/mol
Exact Mass353.10
IUPAC Name4-[(5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzonitrile
SMILESC[C@H](/N=C1/NC(=O)[C@@](C)(c2ccc(C#N)cc2)S1)c1ccc(F)cc1
InChIInChI=1S/C19H16FN3OS/c1-12(14-5-9-16(20)10-6-14)22-18-23-17(24)19(2,25-18)15-7-3-13(11-21)4-8-15/h3-10,12H,1-2H3,(H,22,23,24)/t12-,19+/m0/s1
InChIKeyCEVRVMYICCCFIS-HXPMCKFVSA-N
XLogP3.89
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzonitrile?
The IUPAC name of 4-[(5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzonitrile (CID 137193337) is 4-[(5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzonitrile.
What is the SMILES notation for 4-[(5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzonitrile?
The canonical SMILES for 4-[(5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzonitrile is C[C@H](/N=C1/NC(=O)[C@@](C)(c2ccc(C#N)cc2)S1)c1ccc(F)cc1.
What is the InChIKey of 4-[(5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzonitrile?
The InChIKey is CEVRVMYICCCFIS-HXPMCKFVSA-N. The full InChI is InChI=1S/C19H16FN3OS/c1-12(14-5-9-16(20)10-6-14)22-18-23-17(24)19(2,25-18)15-7-3-13(11-21)4-8-15/h3-10,12H,1-2H3,(H,22,23,24)/t12-,19+/m0/s1.
What are the key properties of 4-[(5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzonitrile?
4-[(5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzonitrile has a molecular weight of 353.42 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzonitrile is sourced from PubChem (CID 137193337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).