2-[(1R)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one

C17H12F5N3OS — CID 135989404

IUPAC2-[(1R)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one
SMILESCC1(c2ccncc2)S/C(=N\[C@H](c2ccc(F)cc2F)C(F)(F)F)NC1=O
InChIInChI=1S/C17H12F5N3OS/c1-16(9-4-6-23-7-5-9)14(26)25-15(27-16)24-13(17(20,21)22)11-3-2-10(18)8-12(11)19/h2-8,13H,1H3,(H,24,25,26)/t13-,16?/m1/s1
InChIKeyRFVZZHYAJRMCPN-JBZHPUCOSA-N
MW401.36 g/mol
LogP4.10
Rot. Bonds3

About 2-[(1R)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one

2-[(1R)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one (PubChem CID 135989404) has the molecular formula C17H12F5N3OS and a molecular weight of 401.36 g/mol. Its IUPAC name is 2-[(1R)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one
PubChem CID135989404
Molecular FormulaC17H12F5N3OS
Molecular Weight401.36 g/mol
Exact Mass401.06
IUPAC Name2-[(1R)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one
SMILESCC1(c2ccncc2)S/C(=N\[C@H](c2ccc(F)cc2F)C(F)(F)F)NC1=O
InChIInChI=1S/C17H12F5N3OS/c1-16(9-4-6-23-7-5-9)14(26)25-15(27-16)24-13(17(20,21)22)11-3-2-10(18)8-12(11)19/h2-8,13H,1H3,(H,24,25,26)/t13-,16?/m1/s1
InChIKeyRFVZZHYAJRMCPN-JBZHPUCOSA-N
XLogP4.10
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-1,3-thiazolidin-4-one
CID 135989483
(5S)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one;(5R)-5-methyl-2-[(1R)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one
CID 159151855
(5S)-5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one
CID 135989664
5-methyl-5-pyridin-4-yl-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135989057
5-methyl-5-pyridin-4-yl-2-[[2-(trifluoromethyl)phenyl]methylimino]-1,3-thiazolidin-4-one
CID 143147192
2-[1-(4-fluorophenyl)propylimino]-5-(2-methoxy-4-pyridinyl)-5-methyl-1,3-thiazolidin-4-one
CID 143468229
2-[1-(2,4-difluorophenyl)ethylimino]-5-methyl-1,3-thiazolidin-4-one;4-methylpyridine
CID 143468662
4-[2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzenesulfonamide
CID 135989728
(5S)-5-methyl-5-propan-2-yl-2-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,3-thiazolidin-4-one
CID 135989491
5-methyl-5-propan-2-yl-2-[(1R)-2,2,2-trifluoro-1-phenylethyl]imino-1,3-thiazolidin-4-one
CID 135611142
1-[4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]phenyl]cyclopropane-1-carboxamide
CID 135556845
[(1S)-1-(2,4-difluorophenyl)ethyl]azanium chloride
CID 89251980

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(1R)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one (CID 135989404) is 2-[(1R)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(1R)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(1R)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one is CC1(c2ccncc2)S/C(=N\[C@H](c2ccc(F)cc2F)C(F)(F)F)NC1=O.
What is the InChIKey of 2-[(1R)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one?
The InChIKey is RFVZZHYAJRMCPN-JBZHPUCOSA-N. The full InChI is InChI=1S/C17H12F5N3OS/c1-16(9-4-6-23-7-5-9)14(26)25-15(27-16)24-13(17(20,21)22)11-3-2-10(18)8-12(11)19/h2-8,13H,1H3,(H,24,25,26)/t13-,16?/m1/s1.
What are the key properties of 2-[(1R)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one?
2-[(1R)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one has a molecular weight of 401.36 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).