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

C29H36N4O3S2 — CID 18831120

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

1-ethyl-6-[(4-methoxyphenyl)methylamino]-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 18831120) has the molecular formula C29H36N4O3S2 and a molecular weight of 552.77 g/mol. Its IUPAC name is 1-ethyl-6-[(4-methoxyphenyl)methylamino]-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-ethyl-6-[(4-methoxyphenyl)methylamino]-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
• PubChem CID: 18831120
• Molecular Formula: C29H36N4O3S2
• Molecular Weight: 552.77 g/mol
• Exact Mass: 552.22
• IUPAC Name: 1-ethyl-6-[(4-methoxyphenyl)methylamino]-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
• SMILES: CCCCCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CC)c2NCc2ccc(OC)cc2)SC1=S
• InChI: InChI=1S/C29H36N4O3S2/c1-5-7-8-9-10-11-16-33-28(35)25(38-29(33)37)17-23-20(3)24(18-30)27(34)32(6-2)26(23)31-19-21-12-14-22(36-4)15-13-21/h12-15,17,31H,5-11,16,19H2,1-4H3/b25-17+
• InChIKey: BPBDYHGWCDYBAV-KOEQRZSOSA-N
• XLogP: 6.23
• TPSA: 87.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.77
LogP ≤ 5	6.23
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': '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 1-ethyl-6-[(4-methoxyphenyl)methylamino]-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-ethyl-6-[(4-methoxyphenyl)methylamino]-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile (CID 18831120) is 1-ethyl-6-[(4-methoxyphenyl)methylamino]-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 1-ethyl-6-[(4-methoxyphenyl)methylamino]-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile is CCCCCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CC)c2NCc2ccc(OC)cc2)SC1=S.

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

The InChIKey is BPBDYHGWCDYBAV-KOEQRZSOSA-N. The full InChI is InChI=1S/C29H36N4O3S2/c1-5-7-8-9-10-11-16-33-28(35)25(38-29(33)37)17-23-20(3)24(18-30)27(34)32(6-2)26(23)31-19-21-12-14-22(36-4)15-13-21/h12-15,17,31H,5-11,16,19H2,1-4H3/b25-17+.

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

1-ethyl-6-[(4-methoxyphenyl)methylamino]-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 552.77 g/mol, XLogP of 6.23, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6-[(4-methoxyphenyl)methylamino]-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 18831120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).