(5Z)-3-butan-2-yl-5-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H25N3O2S2 — CID 23473547

IUPAC(5Z)-3-butan-2-yl-5-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCC(C)N1C(=O)/C(=C/c2cc3cccc(C)c3nc2N2CCOCC2)SC1=S
InChIInChI=1S/C22H25N3O2S2/c1-4-15(3)25-21(26)18(29-22(25)28)13-17-12-16-7-5-6-14(2)19(16)23-20(17)24-8-10-27-11-9-24/h5-7,12-13,15H,4,8-11H2,1-3H3/b18-13-
InChIKeyQQFLWQGGWUVRCM-AQTBWJFISA-N
MW427.60 g/mol
LogP4.38
Rot. Bonds4

About (5Z)-3-butan-2-yl-5-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-butan-2-yl-5-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 23473547) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is (5Z)-3-butan-2-yl-5-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-butan-2-yl-5-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID23473547
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC Name(5Z)-3-butan-2-yl-5-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCC(C)N1C(=O)/C(=C/c2cc3cccc(C)c3nc2N2CCOCC2)SC1=S
InChIInChI=1S/C22H25N3O2S2/c1-4-15(3)25-21(26)18(29-22(25)28)13-17-12-16-7-5-6-14(2)19(16)23-20(17)24-8-10-27-11-9-24/h5-7,12-13,15H,4,8-11H2,1-3H3/b18-13-
InChIKeyQQFLWQGGWUVRCM-AQTBWJFISA-N
XLogP4.38
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.38
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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butan-2-yl-5-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-butan-2-yl-5-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 23473547) is (5Z)-3-butan-2-yl-5-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-butan-2-yl-5-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-butan-2-yl-5-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCC(C)N1C(=O)/C(=C/c2cc3cccc(C)c3nc2N2CCOCC2)SC1=S.
What is the InChIKey of (5Z)-3-butan-2-yl-5-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QQFLWQGGWUVRCM-AQTBWJFISA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-4-15(3)25-21(26)18(29-22(25)28)13-17-12-16-7-5-6-14(2)19(16)23-20(17)24-8-10-27-11-9-24/h5-7,12-13,15H,4,8-11H2,1-3H3/b18-13-.
What are the key properties of (5Z)-3-butan-2-yl-5-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-butan-2-yl-5-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 427.60 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-butan-2-yl-5-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 23473547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).