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

C28H24N4O4S2 — CID 18831260

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

5-[(E)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile (PubChem CID 18831260) has the molecular formula C28H24N4O4S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 5-[(E)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(E)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile
• PubChem CID: 18831260
• Molecular Formula: C28H24N4O4S2
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.12
• IUPAC Name: 5-[(E)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile
• SMILES: Cc1c(/C=C2/SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(NCCc2ccccc2)n(C)c(=O)c1C#N
• InChI: InChI=1S/C28H24N4O4S2/c1-17-20(25(31(2)26(33)21(17)14-29)30-11-10-18-6-4-3-5-7-18)13-24-27(34)32(28(37)38-24)15-19-8-9-22-23(12-19)36-16-35-22/h3-9,12-13,30H,10-11,15-16H2,1-2H3/b24-13+
• InChIKey: SOIPQRMQTDEOLT-ZMOGYAJESA-N
• XLogP: 4.35
• TPSA: 96.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 5-[(E)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile (CID 18831260) is 5-[(E)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[(E)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile is Cc1c(/C=C2/SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(NCCc2ccccc2)n(C)c(=O)c1C#N.

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

The InChIKey is SOIPQRMQTDEOLT-ZMOGYAJESA-N. The full InChI is InChI=1S/C28H24N4O4S2/c1-17-20(25(31(2)26(33)21(17)14-29)30-11-10-18-6-4-3-5-7-18)13-24-27(34)32(28(37)38-24)15-19-8-9-22-23(12-19)36-16-35-22/h3-9,12-13,30H,10-11,15-16H2,1-2H3/b24-13+.

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

5-[(E)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile has a molecular weight of 544.66 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 18831260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).