4-morpholin-4-ylquinoline-6-carbaldehyde;(5Z)-5-[(4-morpholin-4-ylquinolin-6-yl)methylidene]-2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one

C44H42N8O5S4 — CID 162046265

IUPAC4-morpholin-4-ylquinoline-6-carbaldehyde;(5Z)-5-[(4-morpholin-4-ylquinolin-6-yl)methylidene]-2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one
SMILESO=C1CS/C(=N\Cc2cccs2)N1.O=C1N/C(=N\Cc2cccs2)S/C1=C\c1ccc2nccc(N3CCOCC3)c2c1.O=Cc1ccc2nccc(N3CCOCC3)c2c1
InChIInChI=1S/C22H20N4O2S2.C14H14N2O2.C8H8N2OS2/c27-21-20(30-22(25-21)24-14-16-2-1-11-29-16)13-15-3-4-18-17(12-15)19(5-6-23-18)26-7-9-28-10-8-26;17-10-11-1-2-13-12(9-11)14(3-4-15-13)16-5-7-18-8-6-16;11-7-5-13-8(10-7)9-4-6-2-1-3-12-6/h1-6,11-13H,7-10,14H2,(H,24,25,27);1-4,9-10H,5-8H2;1-3H,4-5H2,(H,9,10,11)/b20-13-;;
InChIKeyYXXUHRSIQOIXQG-FVMSOQQSSA-N
MW891.14 g/mol
LogP7.24
Rot. Bonds8

About 4-morpholin-4-ylquinoline-6-carbaldehyde;(5Z)-5-[(4-morpholin-4-ylquinolin-6-yl)methylidene]-2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one

4-morpholin-4-ylquinoline-6-carbaldehyde;(5Z)-5-[(4-morpholin-4-ylquinolin-6-yl)methylidene]-2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one (PubChem CID 162046265) has the molecular formula C44H42N8O5S4 and a molecular weight of 891.14 g/mol. Its IUPAC name is 4-morpholin-4-ylquinoline-6-carbaldehyde;(5Z)-5-[(4-morpholin-4-ylquinolin-6-yl)methylidene]-2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name4-morpholin-4-ylquinoline-6-carbaldehyde;(5Z)-5-[(4-morpholin-4-ylquinolin-6-yl)methylidene]-2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one
PubChem CID162046265
Molecular FormulaC44H42N8O5S4
Molecular Weight891.14 g/mol
Exact Mass890.22
IUPAC Name4-morpholin-4-ylquinoline-6-carbaldehyde;(5Z)-5-[(4-morpholin-4-ylquinolin-6-yl)methylidene]-2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one
SMILESO=C1CS/C(=N\Cc2cccs2)N1.O=C1N/C(=N\Cc2cccs2)S/C1=C\c1ccc2nccc(N3CCOCC3)c2c1.O=Cc1ccc2nccc(N3CCOCC3)c2c1
InChIInChI=1S/C22H20N4O2S2.C14H14N2O2.C8H8N2OS2/c27-21-20(30-22(25-21)24-14-16-2-1-11-29-16)13-15-3-4-18-17(12-15)19(5-6-23-18)26-7-9-28-10-8-26;17-10-11-1-2-13-12(9-11)14(3-4-15-13)16-5-7-18-8-6-16;11-7-5-13-8(10-7)9-4-6-2-1-3-12-6/h1-6,11-13H,7-10,14H2,(H,24,25,27);1-4,9-10H,5-8H2;1-3H,4-5H2,(H,9,10,11)/b20-13-;;
InChIKeyYXXUHRSIQOIXQG-FVMSOQQSSA-N
XLogP7.24
TPSA150.71 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.14
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-ylquinoline-6-carbaldehyde;(5Z)-5-[(4-morpholin-4-ylquinolin-6-yl)methylidene]-2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one?
The IUPAC name of 4-morpholin-4-ylquinoline-6-carbaldehyde;(5Z)-5-[(4-morpholin-4-ylquinolin-6-yl)methylidene]-2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one (CID 162046265) is 4-morpholin-4-ylquinoline-6-carbaldehyde;(5Z)-5-[(4-morpholin-4-ylquinolin-6-yl)methylidene]-2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one.
What is the SMILES notation for 4-morpholin-4-ylquinoline-6-carbaldehyde;(5Z)-5-[(4-morpholin-4-ylquinolin-6-yl)methylidene]-2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one?
The canonical SMILES for 4-morpholin-4-ylquinoline-6-carbaldehyde;(5Z)-5-[(4-morpholin-4-ylquinolin-6-yl)methylidene]-2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one is O=C1CS/C(=N\Cc2cccs2)N1.O=C1N/C(=N\Cc2cccs2)S/C1=C\c1ccc2nccc(N3CCOCC3)c2c1.O=Cc1ccc2nccc(N3CCOCC3)c2c1.
What is the InChIKey of 4-morpholin-4-ylquinoline-6-carbaldehyde;(5Z)-5-[(4-morpholin-4-ylquinolin-6-yl)methylidene]-2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one?
The InChIKey is YXXUHRSIQOIXQG-FVMSOQQSSA-N. The full InChI is InChI=1S/C22H20N4O2S2.C14H14N2O2.C8H8N2OS2/c27-21-20(30-22(25-21)24-14-16-2-1-11-29-16)13-15-3-4-18-17(12-15)19(5-6-23-18)26-7-9-28-10-8-26;17-10-11-1-2-13-12(9-11)14(3-4-15-13)16-5-7-18-8-6-16;11-7-5-13-8(10-7)9-4-6-2-1-3-12-6/h1-6,11-13H,7-10,14H2,(H,24,25,27);1-4,9-10H,5-8H2;1-3H,4-5H2,(H,9,10,11)/b20-13-;;.
What are the key properties of 4-morpholin-4-ylquinoline-6-carbaldehyde;(5Z)-5-[(4-morpholin-4-ylquinolin-6-yl)methylidene]-2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one?
4-morpholin-4-ylquinoline-6-carbaldehyde;(5Z)-5-[(4-morpholin-4-ylquinolin-6-yl)methylidene]-2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one has a molecular weight of 891.14 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-ylquinoline-6-carbaldehyde;(5Z)-5-[(4-morpholin-4-ylquinolin-6-yl)methylidene]-2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 162046265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).