(5E)-3-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one

C22H28N2OS2 — CID 50862307

About (5E)-3-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one

(5E)-3-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 50862307) has the molecular formula C22H28N2OS2 and a molecular weight of 400.61 g/mol. Its IUPAC name is (5E)-3-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 50862307
• Molecular Formula: C22H28N2OS2
• Molecular Weight: 400.61 g/mol
• Exact Mass: 400.16
• IUPAC Name: (5E)-3-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C\c2ccc3c(c2)C(C)CC(C)(C)N3CCC)SC1=S
• InChI: InChI=1S/C22H28N2OS2/c1-6-10-23-20(25)19(27-21(23)26)13-16-8-9-18-17(12-16)15(3)14-22(4,5)24(18)11-7-2/h6,8-9,12-13,15H,1,7,10-11,14H2,2-5H3/b19-13+
• InChIKey: KFLZPYWXEWBMRI-CPNJWEJPSA-N
• XLogP: 5.58
• TPSA: 23.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.61
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (CID 50862307) is (5E)-3-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2ccc3c(c2)C(C)CC(C)(C)N3CCC)SC1=S.

What is the InChIKey of (5E)-3-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is KFLZPYWXEWBMRI-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H28N2OS2/c1-6-10-23-20(25)19(27-21(23)26)13-16-8-9-18-17(12-16)15(3)14-22(4,5)24(18)11-7-2/h6,8-9,12-13,15H,1,7,10-11,14H2,2-5H3/b19-13+.

What are the key properties of (5E)-3-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

(5E)-3-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 400.61 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-prop-2-enyl-2-sulfanylidene-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 50862307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).