1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile

C28H26N4O2S2 — CID 18831243

About 1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile

1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile (PubChem CID 18831243) has the molecular formula C28H26N4O2S2 and a molecular weight of 514.68 g/mol. Its IUPAC name is 1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile
• PubChem CID: 18831243
• Molecular Formula: C28H26N4O2S2
• Molecular Weight: 514.68 g/mol
• Exact Mass: 514.15
• IUPAC Name: 1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile
• SMILES: Cc1c(/C=C2/SC(=S)N(C(C)c3ccccc3)C2=O)c(NCCc2ccccc2)n(C)c(=O)c1C#N
• InChI: InChI=1S/C28H26N4O2S2/c1-18-22(16-24-27(34)32(28(35)36-24)19(2)21-12-8-5-9-13-21)25(31(3)26(33)23(18)17-29)30-15-14-20-10-6-4-7-11-20/h4-13,16,19,30H,14-15H2,1-3H3/b24-16+
• InChIKey: BSUPQHSNZZLMQL-LFVJCYFKSA-N
• XLogP: 5.18
• TPSA: 78.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.68
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile?

The IUPAC name of 1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile (CID 18831243) is 1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile.

What is the SMILES notation for 1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile?

The canonical SMILES for 1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile is Cc1c(/C=C2/SC(=S)N(C(C)c3ccccc3)C2=O)c(NCCc2ccccc2)n(C)c(=O)c1C#N.

What is the InChIKey of 1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile?

The InChIKey is BSUPQHSNZZLMQL-LFVJCYFKSA-N. The full InChI is InChI=1S/C28H26N4O2S2/c1-18-22(16-24-27(34)32(28(35)36-24)19(2)21-12-8-5-9-13-21)25(31(3)26(33)23(18)17-29)30-15-14-20-10-6-4-7-11-20/h4-13,16,19,30H,14-15H2,1-3H3/b24-16+.

What are the key properties of 1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile?

1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile has a molecular weight of 514.68 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(2-phenylethylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 18831243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).