(5Z)-3-(3-methoxypropyl)-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H27N3O2S2 — CID 23473480

IUPAC(5Z)-3-(3-methoxypropyl)-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCCN1C(=O)/C(=C/c2cc3cc(C)ccc3nc2N2CCCCC2)SC1=S
InChIInChI=1S/C23H27N3O2S2/c1-16-7-8-19-17(13-16)14-18(21(24-19)25-9-4-3-5-10-25)15-20-22(27)26(23(29)30-20)11-6-12-28-2/h7-8,13-15H,3-6,9-12H2,1-2H3/b20-15-
InChIKeyZOZDATFWAJOUDX-HKWRFOASSA-N
MW441.62 g/mol
LogP4.77
Rot. Bonds6

About (5Z)-3-(3-methoxypropyl)-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(3-methoxypropyl)-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 23473480) has the molecular formula C23H27N3O2S2 and a molecular weight of 441.62 g/mol. Its IUPAC name is (5Z)-3-(3-methoxypropyl)-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(3-methoxypropyl)-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID23473480
Molecular FormulaC23H27N3O2S2
Molecular Weight441.62 g/mol
Exact Mass441.15
IUPAC Name(5Z)-3-(3-methoxypropyl)-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOCCCN1C(=O)/C(=C/c2cc3cc(C)ccc3nc2N2CCCCC2)SC1=S
InChIInChI=1S/C23H27N3O2S2/c1-16-7-8-19-17(13-16)14-18(21(24-19)25-9-4-3-5-10-25)15-20-22(27)26(23(29)30-20)11-6-12-28-2/h7-8,13-15H,3-6,9-12H2,1-2H3/b20-15-
InChIKeyZOZDATFWAJOUDX-HKWRFOASSA-N
XLogP4.77
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-(3-methoxypropyl)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473661
(5Z)-3-methyl-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 8721842
(5Z)-5-[[6-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473656
ethyl 1-[6-methyl-3-[(Z)-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-2-yl]piperidine-4-carboxylate
CID 23473734
(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473796
(5Z)-3-(3-ethoxypropyl)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473510
(5Z)-3-(3-methoxypropyl)-5-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473556
(5Z)-3-(2-methoxyethyl)-5-[(2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 8721860
(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473783
(5Z)-5-[[2-(4-benzylpiperidin-1-yl)-6-methylquinolin-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473800
(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-benzyl-5-[(2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473457

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3-methoxypropyl)-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(3-methoxypropyl)-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 23473480) is (5Z)-3-(3-methoxypropyl)-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(3-methoxypropyl)-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(3-methoxypropyl)-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COCCCN1C(=O)/C(=C/c2cc3cc(C)ccc3nc2N2CCCCC2)SC1=S.
What is the InChIKey of (5Z)-3-(3-methoxypropyl)-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZOZDATFWAJOUDX-HKWRFOASSA-N. The full InChI is InChI=1S/C23H27N3O2S2/c1-16-7-8-19-17(13-16)14-18(21(24-19)25-9-4-3-5-10-25)15-20-22(27)26(23(29)30-20)11-6-12-28-2/h7-8,13-15H,3-6,9-12H2,1-2H3/b20-15-.
What are the key properties of (5Z)-3-(3-methoxypropyl)-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(3-methoxypropyl)-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 441.62 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3-methoxypropyl)-5-[(6-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 23473480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).