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

C27H29N5O4S3 — CID 23428808

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

6-(4-benzylpiperazin-1-yl)-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 23428808) has the molecular formula C27H29N5O4S3 and a molecular weight of 583.76 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-benzylpiperazin-1-yl)-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 23428808
• Molecular Formula: C27H29N5O4S3
• Molecular Weight: 583.76 g/mol
• Exact Mass: 583.14
• IUPAC Name: 6-(4-benzylpiperazin-1-yl)-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• SMILES: Cc1c(/C=C2/SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c(N2CCN(Cc3ccccc3)CC2)n(C)c(=O)c1C#N
• InChI: InChI=1S/C27H29N5O4S3/c1-18-21(14-23-26(34)32(27(37)38-23)20-8-13-39(35,36)17-20)24(29(2)25(33)22(18)15-28)31-11-9-30(10-12-31)16-19-6-4-3-5-7-19/h3-7,14,20H,8-13,16-17H2,1-2H3/b23-14+
• InChIKey: AHBIZDITBLLAQB-OEAKJJBVSA-N
• XLogP: 2.28
• TPSA: 106.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.76
LogP ≤ 5	2.28
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 6-(4-benzylpiperazin-1-yl)-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(4-benzylpiperazin-1-yl)-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 23428808) is 6-(4-benzylpiperazin-1-yl)-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is Cc1c(/C=C2/SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c(N2CCN(Cc3ccccc3)CC2)n(C)c(=O)c1C#N.

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

The InChIKey is AHBIZDITBLLAQB-OEAKJJBVSA-N. The full InChI is InChI=1S/C27H29N5O4S3/c1-18-21(14-23-26(34)32(27(37)38-23)20-8-13-39(35,36)17-20)24(29(2)25(33)22(18)15-28)31-11-9-30(10-12-31)16-19-6-4-3-5-7-19/h3-7,14,20H,8-13,16-17H2,1-2H3/b23-14+.

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

6-(4-benzylpiperazin-1-yl)-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 583.76 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-benzylpiperazin-1-yl)-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 23428808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).