5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile

C31H31N5O2S2 — CID 23429185

About 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile

5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 23429185) has the molecular formula C31H31N5O2S2 and a molecular weight of 569.76 g/mol. Its IUPAC name is 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 23429185
• Molecular Formula: C31H31N5O2S2
• Molecular Weight: 569.76 g/mol
• Exact Mass: 569.19
• IUPAC Name: 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCn1c(N2CCN(Cc3ccccc3)CC2)c(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C31H31N5O2S2/c1-3-35-28(34-16-14-33(15-17-34)20-23-10-6-4-7-11-23)25(22(2)26(19-32)29(35)37)18-27-30(38)36(31(39)40-27)21-24-12-8-5-9-13-24/h4-13,18H,3,14-17,20-21H2,1-2H3/b27-18+
• InChIKey: IDDLFIXVTSFCCP-OVVQPSECSA-N
• XLogP: 4.77
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.76
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
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-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (CID 23429185) is 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile is CCn1c(N2CCN(Cc3ccccc3)CC2)c(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is IDDLFIXVTSFCCP-OVVQPSECSA-N. The full InChI is InChI=1S/C31H31N5O2S2/c1-3-35-28(34-16-14-33(15-17-34)20-23-10-6-4-7-11-23)25(22(2)26(19-32)29(35)37)18-27-30(38)36(31(39)40-27)21-24-12-8-5-9-13-24/h4-13,18H,3,14-17,20-21H2,1-2H3/b27-18+.

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

5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 569.76 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 23429185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).