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

C29H28N4O4S2 — CID 18831416

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

5-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 18831416) has the molecular formula C29H28N4O4S2 and a molecular weight of 560.70 g/mol. Its IUPAC name is 5-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 18831416
• Molecular Formula: C29H28N4O4S2
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.16
• IUPAC Name: 5-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• SMILES: COc1ccc(CCN2C(=O)/C(=C\c3c(C)c(C#N)c(=O)n(C)c3NCc3ccc(OC)cc3)SC2=S)cc1
• InChI: InChI=1S/C29H28N4O4S2/c1-18-23(15-25-28(35)33(29(38)39-25)14-13-19-5-9-21(36-3)10-6-19)26(32(2)27(34)24(18)16-30)31-17-20-7-11-22(37-4)12-8-20/h5-12,15,31H,13-14,17H2,1-4H3/b25-15+
• InChIKey: CRZJJXNCYSQCAD-MFKUBSTISA-N
• XLogP: 4.64
• TPSA: 96.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	4.64
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-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 5-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 18831416) is 5-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 5-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 5-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is COc1ccc(CCN2C(=O)/C(=C\c3c(C)c(C#N)c(=O)n(C)c3NCc3ccc(OC)cc3)SC2=S)cc1.

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

The InChIKey is CRZJJXNCYSQCAD-MFKUBSTISA-N. The full InChI is InChI=1S/C29H28N4O4S2/c1-18-23(15-25-28(35)33(29(38)39-25)14-13-19-5-9-21(36-3)10-6-19)26(32(2)27(34)24(18)16-30)31-17-20-7-11-22(37-4)12-8-20/h5-12,15,31H,13-14,17H2,1-4H3/b25-15+.

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

5-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 560.70 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-[3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-[(4-methoxyphenyl)methylamino]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 18831416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).