(5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-(6-methoxy-3,4-dihydropyridin-4-yl)-1,3-thiazolidin-4-one

C17H18FN3O2S — CID 136646842

IUPAC(5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-(6-methoxy-3,4-dihydropyridin-4-yl)-1,3-thiazolidin-4-one
SMILESCOC1=CC([C@H]2S/C(=N\[C@@H](C)c3ccc(F)cc3)NC2=O)CC=N1
InChIInChI=1S/C17H18FN3O2S/c1-10(11-3-5-13(18)6-4-11)20-17-21-16(22)15(24-17)12-7-8-19-14(9-12)23-2/h3-6,8-10,12,15H,7H2,1-2H3,(H,20,21,22)/t10-,12?,15+/m0/s1
InChIKeyJAXMLDSRMCMBDW-PJRDJYAKSA-N
MW347.42 g/mol
LogP3.05
Rot. Bonds4

About (5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-(6-methoxy-3,4-dihydropyridin-4-yl)-1,3-thiazolidin-4-one

(5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-(6-methoxy-3,4-dihydropyridin-4-yl)-1,3-thiazolidin-4-one (PubChem CID 136646842) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is (5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-(6-methoxy-3,4-dihydropyridin-4-yl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-(6-methoxy-3,4-dihydropyridin-4-yl)-1,3-thiazolidin-4-one
PubChem CID136646842
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name(5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-(6-methoxy-3,4-dihydropyridin-4-yl)-1,3-thiazolidin-4-one
SMILESCOC1=CC([C@H]2S/C(=N\[C@@H](C)c3ccc(F)cc3)NC2=O)CC=N1
InChIInChI=1S/C17H18FN3O2S/c1-10(11-3-5-13(18)6-4-11)20-17-21-16(22)15(24-17)12-7-8-19-14(9-12)23-2/h3-6,8-10,12,15H,7H2,1-2H3,(H,20,21,22)/t10-,12?,15+/m0/s1
InChIKeyJAXMLDSRMCMBDW-PJRDJYAKSA-N
XLogP3.05
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.05
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 (5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-(6-methoxy-3,4-dihydropyridin-4-yl)-1,3-thiazolidin-4-one?
The IUPAC name of (5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-(6-methoxy-3,4-dihydropyridin-4-yl)-1,3-thiazolidin-4-one (CID 136646842) is (5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-(6-methoxy-3,4-dihydropyridin-4-yl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-(6-methoxy-3,4-dihydropyridin-4-yl)-1,3-thiazolidin-4-one?
The canonical SMILES for (5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-(6-methoxy-3,4-dihydropyridin-4-yl)-1,3-thiazolidin-4-one is COC1=CC([C@H]2S/C(=N\[C@@H](C)c3ccc(F)cc3)NC2=O)CC=N1.
What is the InChIKey of (5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-(6-methoxy-3,4-dihydropyridin-4-yl)-1,3-thiazolidin-4-one?
The InChIKey is JAXMLDSRMCMBDW-PJRDJYAKSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c1-10(11-3-5-13(18)6-4-11)20-17-21-16(22)15(24-17)12-7-8-19-14(9-12)23-2/h3-6,8-10,12,15H,7H2,1-2H3,(H,20,21,22)/t10-,12?,15+/m0/s1.
What are the key properties of (5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-(6-methoxy-3,4-dihydropyridin-4-yl)-1,3-thiazolidin-4-one?
(5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-(6-methoxy-3,4-dihydropyridin-4-yl)-1,3-thiazolidin-4-one has a molecular weight of 347.42 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-(6-methoxy-3,4-dihydropyridin-4-yl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 136646842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).