5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one

C19H16F5N3OS — CID 135989844

IUPAC5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one
SMILESC[C@H](/N=C1\NC(=O)C(C)(C(F)(F)c2ccncc2)S1)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H16F5N3OS/c1-11(13-5-3-4-6-14(13)19(22,23)24)26-16-27-15(28)17(2,29-16)18(20,21)12-7-9-25-10-8-12/h3-11H,1-2H3,(H,26,27,28)/t11-,17?/m0/s1
InChIKeyUIMXJDPOSOTEGE-PIJUOJQZSA-N
MW429.41 g/mol
LogP4.93
Rot. Bonds4

About 5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one

5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one (PubChem CID 135989844) has the molecular formula C19H16F5N3OS and a molecular weight of 429.41 g/mol. Its IUPAC name is 5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one
PubChem CID135989844
Molecular FormulaC19H16F5N3OS
Molecular Weight429.41 g/mol
Exact Mass429.09
IUPAC Name5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one
SMILESC[C@H](/N=C1\NC(=O)C(C)(C(F)(F)c2ccncc2)S1)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H16F5N3OS/c1-11(13-5-3-4-6-14(13)19(22,23)24)26-16-27-15(28)17(2,29-16)18(20,21)12-7-9-25-10-8-12/h3-11H,1-2H3,(H,26,27,28)/t11-,17?/m0/s1
InChIKeyUIMXJDPOSOTEGE-PIJUOJQZSA-N
XLogP4.93
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 54.93
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 5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one (CID 135989844) is 5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one is C[C@H](/N=C1\NC(=O)C(C)(C(F)(F)c2ccncc2)S1)c1ccccc1C(F)(F)F.
What is the InChIKey of 5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one?
The InChIKey is UIMXJDPOSOTEGE-PIJUOJQZSA-N. The full InChI is InChI=1S/C19H16F5N3OS/c1-11(13-5-3-4-6-14(13)19(22,23)24)26-16-27-15(28)17(2,29-16)18(20,21)12-7-9-25-10-8-12/h3-11H,1-2H3,(H,26,27,28)/t11-,17?/m0/s1.
What are the key properties of 5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one?
5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one has a molecular weight of 429.41 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).