(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C22H25ClN2OS2 — CID 50869155

About (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50869155) has the molecular formula C22H25ClN2OS2 and a molecular weight of 433.04 g/mol. Its IUPAC name is (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50869155
• Molecular Formula: C22H25ClN2OS2
• Molecular Weight: 433.04 g/mol
• Exact Mass: 432.11
• IUPAC Name: (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C\c2cc3c(cc2Cl)N(CCC)C(C)(C)C=C3C)SC1=S
• InChI: InChI=1S/C22H25ClN2OS2/c1-6-8-24-20(26)19(28-21(24)27)11-15-10-16-14(3)13-22(4,5)25(9-7-2)18(16)12-17(15)23/h6,10-13H,1,7-9H2,2-5H3/b19-11+
• InChIKey: FUGALKKAOYMMQY-YBFXNURJSA-N
• XLogP: 6.14
• TPSA: 23.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.04
LogP ≤ 5	6.14
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)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50869155) is (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2cc3c(cc2Cl)N(CCC)C(C)(C)C=C3C)SC1=S.

What is the InChIKey of (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is FUGALKKAOYMMQY-YBFXNURJSA-N. The full InChI is InChI=1S/C22H25ClN2OS2/c1-6-8-24-20(26)19(28-21(24)27)11-15-10-16-14(3)13-22(4,5)25(9-7-2)18(16)12-17(15)23/h6,10-13H,1,7-9H2,2-5H3/b19-11+.

What are the key properties of (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 433.04 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50869155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).