6-(benzylamino)-1-butyl-5-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile

C27H32N4O3S2 — CID 18831861

About 6-(benzylamino)-1-butyl-5-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile

6-(benzylamino)-1-butyl-5-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 18831861) has the molecular formula C27H32N4O3S2 and a molecular weight of 524.71 g/mol. Its IUPAC name is 6-(benzylamino)-1-butyl-5-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(benzylamino)-1-butyl-5-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 18831861
• Molecular Formula: C27H32N4O3S2
• Molecular Weight: 524.71 g/mol
• Exact Mass: 524.19
• IUPAC Name: 6-(benzylamino)-1-butyl-5-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(NCc2ccccc2)c(/C=C2/SC(=S)N(CCCOCC)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C27H32N4O3S2/c1-4-6-13-30-24(29-18-20-11-8-7-9-12-20)21(19(3)22(17-28)25(30)32)16-23-26(33)31(27(35)36-23)14-10-15-34-5-2/h7-9,11-12,16,29H,4-6,10,13-15,18H2,1-3H3/b23-16+
• InChIKey: FHBVUWFFBNOPAJ-XQNSMLJCSA-N
• XLogP: 5.07
• TPSA: 87.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.71
LogP ≤ 5	5.07
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 6-(benzylamino)-1-butyl-5-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(benzylamino)-1-butyl-5-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 18831861) is 6-(benzylamino)-1-butyl-5-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 6-(benzylamino)-1-butyl-5-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 6-(benzylamino)-1-butyl-5-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCn1c(NCc2ccccc2)c(/C=C2/SC(=S)N(CCCOCC)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 6-(benzylamino)-1-butyl-5-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is FHBVUWFFBNOPAJ-XQNSMLJCSA-N. The full InChI is InChI=1S/C27H32N4O3S2/c1-4-6-13-30-24(29-18-20-11-8-7-9-12-20)21(19(3)22(17-28)25(30)32)16-23-26(33)31(27(35)36-23)14-10-15-34-5-2/h7-9,11-12,16,29H,4-6,10,13-15,18H2,1-3H3/b23-16+.

What are the key properties of 6-(benzylamino)-1-butyl-5-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

6-(benzylamino)-1-butyl-5-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 524.71 g/mol, XLogP of 5.07, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(benzylamino)-1-butyl-5-[(E)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 18831861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).