5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile

C24H24N4O3S2 — CID 3360773

About 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile

5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile (PubChem CID 3360773) has the molecular formula C24H24N4O3S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile
• PubChem CID: 3360773
• Molecular Formula: C24H24N4O3S2
• Molecular Weight: 480.62 g/mol
• Exact Mass: 480.13
• IUPAC Name: 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile
• SMILES: CCn1c(N2CCOCC2)c(C=C2SC(=S)N(Cc3ccccc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C24H24N4O3S2/c1-3-27-21(26-9-11-31-12-10-26)18(16(2)19(14-25)22(27)29)13-20-23(30)28(24(32)33-20)15-17-7-5-4-6-8-17/h4-8,13H,3,9-12,15H2,1-2H3
• InChIKey: QJBPYLTXAMMFBY-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.62
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile (CID 3360773) is 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile is CCn1c(N2CCOCC2)c(C=C2SC(=S)N(Cc3ccccc3)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile?

The InChIKey is QJBPYLTXAMMFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S2/c1-3-27-21(26-9-11-31-12-10-26)18(16(2)19(14-25)22(27)29)13-20-23(30)28(24(32)33-20)15-17-7-5-4-6-8-17/h4-8,13H,3,9-12,15H2,1-2H3.

What are the key properties of 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile?

5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile has a molecular weight of 480.62 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 3360773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).