1-ethyl-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile

C27H31N5O3S2 — CID 5265090

About 1-ethyl-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile

1-ethyl-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile (PubChem CID 5265090) has the molecular formula C27H31N5O3S2 and a molecular weight of 537.71 g/mol. Its IUPAC name is 1-ethyl-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-ethyl-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
• PubChem CID: 5265090
• Molecular Formula: C27H31N5O3S2
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.19
• IUPAC Name: 1-ethyl-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
• SMILES: CCn1c(N2CCN(c3ccccc3)CC2)c(C=C2SC(=S)N(CCCOC)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C27H31N5O3S2/c1-4-31-24(30-14-12-29(13-15-30)20-9-6-5-7-10-20)21(19(2)22(18-28)25(31)33)17-23-26(34)32(27(36)37-23)11-8-16-35-3/h5-7,9-10,17H,4,8,11-16H2,1-3H3
• InChIKey: OFRBIGTWFVKLIV-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 81.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile?

The IUPAC name of 1-ethyl-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile (CID 5265090) is 1-ethyl-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile.

What is the SMILES notation for 1-ethyl-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile?

The canonical SMILES for 1-ethyl-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile is CCn1c(N2CCN(c3ccccc3)CC2)c(C=C2SC(=S)N(CCCOC)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 1-ethyl-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile?

The InChIKey is OFRBIGTWFVKLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S2/c1-4-31-24(30-14-12-29(13-15-30)20-9-6-5-7-10-20)21(19(2)22(18-28)25(31)33)17-23-26(34)32(27(36)37-23)11-8-16-35-3/h5-7,9-10,17H,4,8,11-16H2,1-3H3.

What are the key properties of 1-ethyl-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile?

1-ethyl-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile has a molecular weight of 537.71 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-5-[[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 5265090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).