5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one

C19H22FN3O2S — CID 135611046

IUPAC5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one
SMILESCC(=O)N1CC=C(C2(C)S/C(=N\[C@@H](C)c3ccc(F)cc3)NC2=O)CC1
InChIInChI=1S/C19H22FN3O2S/c1-12(14-4-6-16(20)7-5-14)21-18-22-17(25)19(3,26-18)15-8-10-23(11-9-15)13(2)24/h4-8,12H,9-11H2,1-3H3,(H,21,22,25)/t12-,19?/m0/s1
InChIKeyANKGVKWPKNDNPA-HSLMYDHPSA-N
MW375.47 g/mol
LogP3.04
Rot. Bonds3

About 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one

5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one (PubChem CID 135611046) has the molecular formula C19H22FN3O2S and a molecular weight of 375.47 g/mol. Its IUPAC name is 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one
PubChem CID135611046
Molecular FormulaC19H22FN3O2S
Molecular Weight375.47 g/mol
Exact Mass375.14
IUPAC Name5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one
SMILESCC(=O)N1CC=C(C2(C)S/C(=N\[C@@H](C)c3ccc(F)cc3)NC2=O)CC1
InChIInChI=1S/C19H22FN3O2S/c1-12(14-4-6-16(20)7-5-14)21-18-22-17(25)19(3,26-18)15-8-10-23(11-9-15)13(2)24/h4-8,12H,9-11H2,1-3H3,(H,21,22,25)/t12-,19?/m0/s1
InChIKeyANKGVKWPKNDNPA-HSLMYDHPSA-N
XLogP3.04
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one (CID 135611046) is 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one is CC(=O)N1CC=C(C2(C)S/C(=N\[C@@H](C)c3ccc(F)cc3)NC2=O)CC1.
What is the InChIKey of 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is ANKGVKWPKNDNPA-HSLMYDHPSA-N. The full InChI is InChI=1S/C19H22FN3O2S/c1-12(14-4-6-16(20)7-5-14)21-18-22-17(25)19(3,26-18)15-8-10-23(11-9-15)13(2)24/h4-8,12H,9-11H2,1-3H3,(H,21,22,25)/t12-,19?/m0/s1.
What are the key properties of 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one?
5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 375.47 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135611046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).