(5Z)-3-cyclohexyl-5-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H24N2OS2 — CID 6535048

About (5Z)-3-cyclohexyl-5-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-cyclohexyl-5-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6535048) has the molecular formula C21H24N2OS2 and a molecular weight of 384.57 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-5-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-cyclohexyl-5-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6535048
• Molecular Formula: C21H24N2OS2
• Molecular Weight: 384.57 g/mol
• Exact Mass: 384.13
• IUPAC Name: (5Z)-3-cyclohexyl-5-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/C=C/N2CCCc3ccccc32)SC(=S)N1C1CCCCC1
• InChI: InChI=1S/C21H24N2OS2/c24-20-19(26-21(25)23(20)17-10-2-1-3-11-17)13-7-15-22-14-6-9-16-8-4-5-12-18(16)22/h4-5,7-8,12-13,15,17H,1-3,6,9-11,14H2/b15-7+,19-13-
• InChIKey: NGDFDVNUXJACKF-CLFWFDAISA-N
• XLogP: 5.03
• TPSA: 23.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.57
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-cyclohexyl-5-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-cyclohexyl-5-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6535048) is (5Z)-3-cyclohexyl-5-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-cyclohexyl-5-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-cyclohexyl-5-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/C=C/N2CCCc3ccccc32)SC(=S)N1C1CCCCC1.

What is the InChIKey of (5Z)-3-cyclohexyl-5-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is NGDFDVNUXJACKF-CLFWFDAISA-N. The full InChI is InChI=1S/C21H24N2OS2/c24-20-19(26-21(25)23(20)17-10-2-1-3-11-17)13-7-15-22-14-6-9-16-8-4-5-12-18(16)22/h4-5,7-8,12-13,15,17H,1-3,6,9-11,14H2/b15-7+,19-13-.

What are the key properties of (5Z)-3-cyclohexyl-5-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-cyclohexyl-5-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 384.57 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-cyclohexyl-5-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6535048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).