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

C28H26N4O3S2 — CID 18831261

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

5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile (PubChem CID 18831261) has the molecular formula C28H26N4O3S2 and a molecular weight of 530.68 g/mol. Its IUPAC name is 5-[(E)-[3-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile
• PubChem CID: 18831261
• Molecular Formula: C28H26N4O3S2
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.14
• IUPAC Name: 5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile
• SMILES: COc1ccc(CN2C(=O)/C(=C\c3c(C)c(C#N)c(=O)n(C)c3NCCc3ccccc3)SC2=S)cc1
• InChI: InChI=1S/C28H26N4O3S2/c1-18-22(15-24-27(34)32(28(36)37-24)17-20-9-11-21(35-3)12-10-20)25(31(2)26(33)23(18)16-29)30-14-13-19-7-5-4-6-8-19/h4-12,15,30H,13-14,17H2,1-3H3/b24-15+
• InChIKey: HAGDDECAVBLOMR-BUVRLJJBSA-N
• XLogP: 4.63
• TPSA: 87.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
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-[(E)-[3-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile (CID 18831261) is 5-[(E)-[3-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(2-phenylethylamino)pyridine-3-carbonitrile is COc1ccc(CN2C(=O)/C(=C\c3c(C)c(C#N)c(=O)n(C)c3NCCc3ccccc3)SC2=S)cc1.

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

The InChIKey is HAGDDECAVBLOMR-BUVRLJJBSA-N. The full InChI is InChI=1S/C28H26N4O3S2/c1-18-22(15-24-27(34)32(28(36)37-24)17-20-9-11-21(35-3)12-10-20)25(31(2)26(33)23(18)16-29)30-14-13-19-7-5-4-6-8-19/h4-12,15,30H,13-14,17H2,1-3H3/b24-15+.

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

5-[(E)-[3-[(4-methoxyphenyl)methyl]-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 530.68 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-[3-[(4-methoxyphenyl)methyl]-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 18831261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).