propan-2-yl 6-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

C18H22N2O3S2 — CID 5190824

About propan-2-yl 6-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

propan-2-yl 6-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (PubChem CID 5190824) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is propan-2-yl 6-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

Molecular Properties

• Compound Name: propan-2-yl 6-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
• PubChem CID: 5190824
• Molecular Formula: C18H22N2O3S2
• Molecular Weight: 378.52 g/mol
• Exact Mass: 378.11
• IUPAC Name: propan-2-yl 6-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
• SMILES: CC(C)OC(=O)CCCCCN1C(=O)C(=Cc2ccccn2)SC1=S
• InChI: InChI=1S/C18H22N2O3S2/c1-13(2)23-16(21)9-4-3-7-11-20-17(22)15(25-18(20)24)12-14-8-5-6-10-19-14/h5-6,8,10,12-13H,3-4,7,9,11H2,1-2H3
• InChIKey: KPFDMBDFVHMNDI-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 59.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.52
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 propan-2-yl 6-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The IUPAC name of propan-2-yl 6-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (CID 5190824) is propan-2-yl 6-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

What is the SMILES notation for propan-2-yl 6-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The canonical SMILES for propan-2-yl 6-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is CC(C)OC(=O)CCCCCN1C(=O)C(=Cc2ccccn2)SC1=S.

What is the InChIKey of propan-2-yl 6-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The InChIKey is KPFDMBDFVHMNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-13(2)23-16(21)9-4-3-7-11-20-17(22)15(25-18(20)24)12-14-8-5-6-10-19-14/h5-6,8,10,12-13H,3-4,7,9,11H2,1-2H3.

What are the key properties of propan-2-yl 6-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

propan-2-yl 6-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate has a molecular weight of 378.52 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 6-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is sourced from PubChem (CID 5190824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).