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

C28H40N4O3S2 — CID 5264127

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

5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile (PubChem CID 5264127) has the molecular formula C28H40N4O3S2 and a molecular weight of 544.79 g/mol. Its IUPAC name is 5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile
• PubChem CID: 5264127
• Molecular Formula: C28H40N4O3S2
• Molecular Weight: 544.79 g/mol
• Exact Mass: 544.25
• IUPAC Name: 5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCCCCCCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCOCC2)SC1=S
• InChI: InChI=1S/C28H40N4O3S2/c1-4-5-6-7-8-9-10-11-12-13-14-32-27(34)24(37-28(32)36)19-22-21(2)23(20-29)26(33)30(3)25(22)31-15-17-35-18-16-31/h19H,4-18H2,1-3H3
• InChIKey: SLFDRJPZVYZBQC-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.79
LogP ≤ 5	5.52
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': '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 5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile (CID 5264127) is 5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile is CCCCCCCCCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCOCC2)SC1=S.

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

The InChIKey is SLFDRJPZVYZBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3S2/c1-4-5-6-7-8-9-10-11-12-13-14-32-27(34)24(37-28(32)36)19-22-21(2)23(20-29)26(33)30(3)25(22)31-15-17-35-18-16-31/h19H,4-18H2,1-3H3.

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

5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile has a molecular weight of 544.79 g/mol, XLogP of 5.52, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 5264127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).