(5Z)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C24H27N3O2S2 — CID 23473609

IUPAC(5Z)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1CCN(c2nc3ccccc3cc2/C=C2\SC(=S)N(CC3CCCO3)C2=O)CC1
InChIInChI=1S/C24H27N3O2S2/c1-16-8-10-26(11-9-16)22-18(13-17-5-2-3-7-20(17)25-22)14-21-23(28)27(24(30)31-21)15-19-6-4-12-29-19/h2-3,5,7,13-14,16,19H,4,6,8-12,15H2,1H3/b21-14-
InChIKeyVZMYPJRFROAEAU-STZFKDTASA-N
MW453.63 g/mol
LogP4.85
Rot. Bonds4

About (5Z)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 23473609) has the molecular formula C24H27N3O2S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is (5Z)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID23473609
Molecular FormulaC24H27N3O2S2
Molecular Weight453.63 g/mol
Exact Mass453.15
IUPAC Name(5Z)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1CCN(c2nc3ccccc3cc2/C=C2\SC(=S)N(CC3CCCO3)C2=O)CC1
InChIInChI=1S/C24H27N3O2S2/c1-16-8-10-26(11-9-16)22-18(13-17-5-2-3-7-20(17)25-22)14-21-23(28)27(24(30)31-21)15-19-6-4-12-29-19/h2-3,5,7,13-14,16,19H,4,6,8-12,15H2,1H3/b21-14-
InChIKeyVZMYPJRFROAEAU-STZFKDTASA-N
XLogP4.85
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5Z)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(5Z)-5-[(2-morpholin-4-ylquinolin-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 41417966
1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide
CID 23473869
(5Z)-3-(3-ethoxypropyl)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473608
ethyl 1-[6-methyl-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate
CID 23473740
(5Z)-3-(2-methoxyethyl)-5-[(2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 8721860
(5Z)-3-benzyl-5-[(2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473457
(5Z)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473656
(5E)-3-(oxolan-2-ylmethyl)-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529855
(5E)-5-[(2-fluorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1372677
(5E)-5-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124837940
(5Z)-5-[[2-(3-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6008451
5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3146790

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 23473609) is (5Z)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC1CCN(c2nc3ccccc3cc2/C=C2\SC(=S)N(CC3CCCO3)C2=O)CC1.
What is the InChIKey of (5Z)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VZMYPJRFROAEAU-STZFKDTASA-N. The full InChI is InChI=1S/C24H27N3O2S2/c1-16-8-10-26(11-9-16)22-18(13-17-5-2-3-7-20(17)25-22)14-21-23(28)27(24(30)31-21)15-19-6-4-12-29-19/h2-3,5,7,13-14,16,19H,4,6,8-12,15H2,1H3/b21-14-.
What are the key properties of (5Z)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 453.63 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 23473609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).