(5Z)-5-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H20N2O2S2 — CID 40900523

About (5Z)-5-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 40900523) has the molecular formula C18H20N2O2S2 and a molecular weight of 360.50 g/mol. Its IUPAC name is (5Z)-5-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 40900523
• Molecular Formula: C18H20N2O2S2
• Molecular Weight: 360.50 g/mol
• Exact Mass: 360.10
• IUPAC Name: (5Z)-5-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/N2CCCc3ccccc32)SC(=S)N1C[C@@H]1CCCO1
• InChI: InChI=1S/C18H20N2O2S2/c21-17-16(24-18(23)20(17)11-14-7-4-10-22-14)12-19-9-3-6-13-5-1-2-8-15(13)19/h1-2,5,8,12,14H,3-4,6-7,9-11H2/b16-12-/t14-/m0/s1
• InChIKey: MKYSJLQCSVHUDY-QXPQOBGOSA-N
• XLogP: 3.32
• TPSA: 32.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.50
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-5-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 40900523) is (5Z)-5-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/N2CCCc3ccccc32)SC(=S)N1C[C@@H]1CCCO1.

What is the InChIKey of (5Z)-5-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is MKYSJLQCSVHUDY-QXPQOBGOSA-N. The full InChI is InChI=1S/C18H20N2O2S2/c21-17-16(24-18(23)20(17)11-14-7-4-10-22-14)12-19-9-3-6-13-5-1-2-8-15(13)19/h1-2,5,8,12,14H,3-4,6-7,9-11H2/b16-12-/t14-/m0/s1.

What are the key properties of (5Z)-5-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 360.50 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 40900523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).