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

C17H15F2N3OS — CID 135989824

IUPAC(5S)-2-[(1S)-1-(2,4-difluorophenyl)ethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one
SMILESC[C@H](/N=C1\NC(=O)[C@](C)(c2ccncc2)S1)c1ccc(F)cc1F
InChIInChI=1S/C17H15F2N3OS/c1-10(13-4-3-12(18)9-14(13)19)21-16-22-15(23)17(2,24-16)11-5-7-20-8-6-11/h3-10H,1-2H3,(H,21,22,23)/t10-,17-/m0/s1
InChIKeyOVOQHAJUCIBYSU-BTDLBPIBSA-N
MW347.39 g/mol
LogP3.56
Rot. Bonds3

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

(5S)-2-[(1S)-1-(2,4-difluorophenyl)ethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one (PubChem CID 135989824) has the molecular formula C17H15F2N3OS and a molecular weight of 347.39 g/mol. Its IUPAC name is (5S)-2-[(1S)-1-(2,4-difluorophenyl)ethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5S)-2-[(1S)-1-(2,4-difluorophenyl)ethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one
PubChem CID135989824
Molecular FormulaC17H15F2N3OS
Molecular Weight347.39 g/mol
Exact Mass347.09
IUPAC Name(5S)-2-[(1S)-1-(2,4-difluorophenyl)ethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one
SMILESC[C@H](/N=C1\NC(=O)[C@](C)(c2ccncc2)S1)c1ccc(F)cc1F
InChIInChI=1S/C17H15F2N3OS/c1-10(13-4-3-12(18)9-14(13)19)21-16-22-15(23)17(2,24-16)11-5-7-20-8-6-11/h3-10H,1-2H3,(H,21,22,23)/t10-,17-/m0/s1
InChIKeyOVOQHAJUCIBYSU-BTDLBPIBSA-N
XLogP3.56
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.56
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 (5S)-2-[(1S)-1-(2,4-difluorophenyl)ethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one?
The IUPAC name of (5S)-2-[(1S)-1-(2,4-difluorophenyl)ethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one (CID 135989824) is (5S)-2-[(1S)-1-(2,4-difluorophenyl)ethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5S)-2-[(1S)-1-(2,4-difluorophenyl)ethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one?
The canonical SMILES for (5S)-2-[(1S)-1-(2,4-difluorophenyl)ethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one is C[C@H](/N=C1\NC(=O)[C@](C)(c2ccncc2)S1)c1ccc(F)cc1F.
What is the InChIKey of (5S)-2-[(1S)-1-(2,4-difluorophenyl)ethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one?
The InChIKey is OVOQHAJUCIBYSU-BTDLBPIBSA-N. The full InChI is InChI=1S/C17H15F2N3OS/c1-10(13-4-3-12(18)9-14(13)19)21-16-22-15(23)17(2,24-16)11-5-7-20-8-6-11/h3-10H,1-2H3,(H,21,22,23)/t10-,17-/m0/s1.
What are the key properties of (5S)-2-[(1S)-1-(2,4-difluorophenyl)ethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one?
(5S)-2-[(1S)-1-(2,4-difluorophenyl)ethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one has a molecular weight of 347.39 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(1S)-1-(2,4-difluorophenyl)ethyl]imino-5-methyl-5-pyridin-4-yl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).