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

C32H31N5O4S2 — CID 23429204

About 5-[(E)-[3-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-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 23429204) has the molecular formula C32H31N5O4S2 and a molecular weight of 613.77 g/mol. Its IUPAC name is 5-[(E)-[3-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-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: 23429204
• Molecular Formula: C32H31N5O4S2
• Molecular Weight: 613.77 g/mol
• Exact Mass: 613.18
• IUPAC Name: 5-[(E)-[3-(1,3-benzodioxol-5-ylmethyl)-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(Cc3ccc4c(c3)OCO4)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C32H31N5O4S2/c1-3-36-29(35-13-11-34(12-14-35)18-22-7-5-4-6-8-22)24(21(2)25(17-33)30(36)38)16-28-31(39)37(32(42)43-28)19-23-9-10-26-27(15-23)41-20-40-26/h4-10,15-16H,3,11-14,18-20H2,1-2H3/b28-16+
• InChIKey: GPSTUEWOWJBMJD-LQKURTRISA-N
• XLogP: 4.50
• TPSA: 91.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.77
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (CID 23429204) is 5-[(E)-[3-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-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(Cc3ccc4c(c3)OCO4)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 5-[(E)-[3-(1,3-benzodioxol-5-ylmethyl)-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 GPSTUEWOWJBMJD-LQKURTRISA-N. The full InChI is InChI=1S/C32H31N5O4S2/c1-3-36-29(35-13-11-34(12-14-35)18-22-7-5-4-6-8-22)24(21(2)25(17-33)30(36)38)16-28-31(39)37(32(42)43-28)19-23-9-10-26-27(15-23)41-20-40-26/h4-10,15-16H,3,11-14,18-20H2,1-2H3/b28-16+.

What are the key properties of 5-[(E)-[3-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-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 613.77 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-[3-(1,3-benzodioxol-5-ylmethyl)-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 23429204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).