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

C24H24N4O4S3 — CID 18831068

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

6-(benzylamino)-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 18831068) has the molecular formula C24H24N4O4S3 and a molecular weight of 528.68 g/mol. Its IUPAC name is 6-(benzylamino)-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(benzylamino)-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 18831068
• Molecular Formula: C24H24N4O4S3
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.10
• IUPAC Name: 6-(benzylamino)-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCn1c(NCc2ccccc2)c(/C=C2/SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C24H24N4O4S3/c1-3-27-21(26-13-16-7-5-4-6-8-16)18(15(2)19(12-25)22(27)29)11-20-23(30)28(24(33)34-20)17-9-10-35(31,32)14-17/h4-8,11,17,26H,3,9-10,13-14H2,1-2H3/b20-11+
• InChIKey: XZOXYCOPBICWLV-RGVLZGJSSA-N
• XLogP: 3.05
• TPSA: 112.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(benzylamino)-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(benzylamino)-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (CID 18831068) is 6-(benzylamino)-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-(benzylamino)-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile is CCn1c(NCc2ccccc2)c(/C=C2/SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is XZOXYCOPBICWLV-RGVLZGJSSA-N. The full InChI is InChI=1S/C24H24N4O4S3/c1-3-27-21(26-13-16-7-5-4-6-8-16)18(15(2)19(12-25)22(27)29)11-20-23(30)28(24(33)34-20)17-9-10-35(31,32)14-17/h4-8,11,17,26H,3,9-10,13-14H2,1-2H3/b20-11+.

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

6-(benzylamino)-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 528.68 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(benzylamino)-5-[(E)-[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 18831068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).