(5Z)-5-[(2-morpholin-4-ylquinolin-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H23N3O3S2 — CID 41417966

IUPAC(5Z)-5-[(2-morpholin-4-ylquinolin-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cc3ccccc3nc2N2CCOCC2)SC(=S)N1C[C@H]1CCCO1
InChIInChI=1S/C22H23N3O3S2/c26-21-19(30-22(29)25(21)14-17-5-3-9-28-17)13-16-12-15-4-1-2-6-18(15)23-20(16)24-7-10-27-11-8-24/h1-2,4,6,12-13,17H,3,5,7-11,14H2/b19-13-/t17-/m1/s1
InChIKeyKCTLDGGGNQAOFL-MCRQTXEHSA-N
MW441.58 g/mol
LogP3.45
Rot. Bonds4

About (5Z)-5-[(2-morpholin-4-ylquinolin-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(2-morpholin-4-ylquinolin-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 41417966) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is (5Z)-5-[(2-morpholin-4-ylquinolin-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-morpholin-4-ylquinolin-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID41417966
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC Name(5Z)-5-[(2-morpholin-4-ylquinolin-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cc3ccccc3nc2N2CCOCC2)SC(=S)N1C[C@H]1CCCO1
InChIInChI=1S/C22H23N3O3S2/c26-21-19(30-22(29)25(21)14-17-5-3-9-28-17)13-16-12-15-4-1-2-6-18(15)23-20(16)24-7-10-27-11-8-24/h1-2,4,6,12-13,17H,3,5,7-11,14H2/b19-13-/t17-/m1/s1
InChIKeyKCTLDGGGNQAOFL-MCRQTXEHSA-N
XLogP3.45
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-morpholin-4-ylquinolin-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(5Z)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473609
(5Z)-3-(2-methoxyethyl)-5-[(2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 8721860
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
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
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-benzyl-5-[(2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473457
(5E)-5-[(2-fluorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1372677
(5E)-5-[(9-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1295078
(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-[(2,4-dichlorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1283430
(5Z)-3-(3-ethoxypropyl)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473608
(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[(2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473466

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-morpholin-4-ylquinolin-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(2-morpholin-4-ylquinolin-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 41417966) is (5Z)-5-[(2-morpholin-4-ylquinolin-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2-morpholin-4-ylquinolin-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2-morpholin-4-ylquinolin-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cc3ccccc3nc2N2CCOCC2)SC(=S)N1C[C@H]1CCCO1.
What is the InChIKey of (5Z)-5-[(2-morpholin-4-ylquinolin-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KCTLDGGGNQAOFL-MCRQTXEHSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c26-21-19(30-22(29)25(21)14-17-5-3-9-28-17)13-16-12-15-4-1-2-6-18(15)23-20(16)24-7-10-27-11-8-24/h1-2,4,6,12-13,17H,3,5,7-11,14H2/b19-13-/t17-/m1/s1.
What are the key properties of (5Z)-5-[(2-morpholin-4-ylquinolin-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(2-morpholin-4-ylquinolin-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 441.58 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-morpholin-4-ylquinolin-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 41417966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).