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

C20H18F5N3O2S — CID 135989235

IUPAC5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one
SMILESCOc1cc(C(F)(F)C2(C)S/C(=N/[C@@H](C)c3ccccc3C(F)(F)F)NC2=O)ccn1
InChIInChI=1S/C20H18F5N3O2S/c1-11(13-6-4-5-7-14(13)20(23,24)25)27-17-28-16(29)18(2,31-17)19(21,22)12-8-9-26-15(10-12)30-3/h4-11H,1-3H3,(H,27,28,29)/t11-,18?/m0/s1
InChIKeyNFXSCWWYCLUIOE-FAQQKDIKSA-N
MW459.44 g/mol
LogP4.94
Rot. Bonds5

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

5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one (PubChem CID 135989235) has the molecular formula C20H18F5N3O2S and a molecular weight of 459.44 g/mol. Its IUPAC name is 5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one
PubChem CID135989235
Molecular FormulaC20H18F5N3O2S
Molecular Weight459.44 g/mol
Exact Mass459.10
IUPAC Name5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one
SMILESCOc1cc(C(F)(F)C2(C)S/C(=N/[C@@H](C)c3ccccc3C(F)(F)F)NC2=O)ccn1
InChIInChI=1S/C20H18F5N3O2S/c1-11(13-6-4-5-7-14(13)20(23,24)25)27-17-28-16(29)18(2,31-17)19(21,22)12-8-9-26-15(10-12)30-3/h4-11H,1-3H3,(H,27,28,29)/t11-,18?/m0/s1
InChIKeyNFXSCWWYCLUIOE-FAQQKDIKSA-N
XLogP4.94
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methoxy-4-pyridinyl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one (CID 135989235) is 5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one is COc1cc(C(F)(F)C2(C)S/C(=N/[C@@H](C)c3ccccc3C(F)(F)F)NC2=O)ccn1.
What is the InChIKey of 5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one?
The InChIKey is NFXSCWWYCLUIOE-FAQQKDIKSA-N. The full InChI is InChI=1S/C20H18F5N3O2S/c1-11(13-6-4-5-7-14(13)20(23,24)25)27-17-28-16(29)18(2,31-17)19(21,22)12-8-9-26-15(10-12)30-3/h4-11H,1-3H3,(H,27,28,29)/t11-,18?/m0/s1.
What are the key properties of 5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one?
5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one has a molecular weight of 459.44 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).