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

C18H19N3OS — CID 135989664

IUPAC(5S)-5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one
SMILESCc1ccc([C@H](C)/N=C2/NC(=O)[C@](C)(c3ccncc3)S2)cc1
InChIInChI=1S/C18H19N3OS/c1-12-4-6-14(7-5-12)13(2)20-17-21-16(22)18(3,23-17)15-8-10-19-11-9-15/h4-11,13H,1-3H3,(H,20,21,22)/t13-,18-/m0/s1
InChIKeyVFWRULYQVGVWJT-UGSOOPFHSA-N
MW325.44 g/mol
LogP3.59
Rot. Bonds3

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

(5S)-5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one (PubChem CID 135989664) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is (5S)-5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5S)-5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one
PubChem CID135989664
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name(5S)-5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one
SMILESCc1ccc([C@H](C)/N=C2/NC(=O)[C@](C)(c3ccncc3)S2)cc1
InChIInChI=1S/C18H19N3OS/c1-12-4-6-14(7-5-12)13(2)20-17-21-16(22)18(3,23-17)15-8-10-19-11-9-15/h4-11,13H,1-3H3,(H,20,21,22)/t13-,18-/m0/s1
InChIKeyVFWRULYQVGVWJT-UGSOOPFHSA-N
XLogP3.59
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.59
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)-5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one?
The IUPAC name of (5S)-5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one (CID 135989664) is (5S)-5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5S)-5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one?
The canonical SMILES for (5S)-5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one is Cc1ccc([C@H](C)/N=C2/NC(=O)[C@](C)(c3ccncc3)S2)cc1.
What is the InChIKey of (5S)-5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one?
The InChIKey is VFWRULYQVGVWJT-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-12-4-6-14(7-5-12)13(2)20-17-21-16(22)18(3,23-17)15-8-10-19-11-9-15/h4-11,13H,1-3H3,(H,20,21,22)/t13-,18-/m0/s1.
What are the key properties of (5S)-5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one?
(5S)-5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one has a molecular weight of 325.44 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-5-pyridin-4-yl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).