(5Z)-2-(3-hydroxy-2-phenylpropyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one

C22H19N3O2S — CID 135400835

IUPAC(5Z)-2-(3-hydroxy-2-phenylpropyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\CC(CO)c2ccccc2)S/C1=C\c1ccc2ncccc2c1
InChIInChI=1S/C22H19N3O2S/c26-14-18(16-5-2-1-3-6-16)13-24-22-25-21(27)20(28-22)12-15-8-9-19-17(11-15)7-4-10-23-19/h1-12,18,26H,13-14H2,(H,24,25,27)/b20-12-
InChIKeyQEKBEGHSZUAPOY-NDENLUEZSA-N
MW389.48 g/mol
LogP3.57
Rot. Bonds5

About (5Z)-2-(3-hydroxy-2-phenylpropyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one

(5Z)-2-(3-hydroxy-2-phenylpropyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 135400835) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is (5Z)-2-(3-hydroxy-2-phenylpropyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(3-hydroxy-2-phenylpropyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID135400835
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name(5Z)-2-(3-hydroxy-2-phenylpropyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\CC(CO)c2ccccc2)S/C1=C\c1ccc2ncccc2c1
InChIInChI=1S/C22H19N3O2S/c26-14-18(16-5-2-1-3-6-16)13-24-22-25-21(27)20(28-22)12-15-8-9-19-17(11-15)7-4-10-23-19/h1-12,18,26H,13-14H2,(H,24,25,27)/b20-12-
InChIKeyQEKBEGHSZUAPOY-NDENLUEZSA-N
XLogP3.57
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5Z)-2-(3-hydroxy-2-phenylpropyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(3-hydroxy-2-phenylpropyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(3-hydroxy-2-phenylpropyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one (CID 135400835) is (5Z)-2-(3-hydroxy-2-phenylpropyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(3-hydroxy-2-phenylpropyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(3-hydroxy-2-phenylpropyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one is O=C1N/C(=N\CC(CO)c2ccccc2)S/C1=C\c1ccc2ncccc2c1.
What is the InChIKey of (5Z)-2-(3-hydroxy-2-phenylpropyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is QEKBEGHSZUAPOY-NDENLUEZSA-N. The full InChI is InChI=1S/C22H19N3O2S/c26-14-18(16-5-2-1-3-6-16)13-24-22-25-21(27)20(28-22)12-15-8-9-19-17(11-15)7-4-10-23-19/h1-12,18,26H,13-14H2,(H,24,25,27)/b20-12-.
What are the key properties of (5Z)-2-(3-hydroxy-2-phenylpropyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
(5Z)-2-(3-hydroxy-2-phenylpropyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 389.48 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(3-hydroxy-2-phenylpropyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135400835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).