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

C30H27N5O4S2 — CID 5264490

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

5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile (PubChem CID 5264490) has the molecular formula C30H27N5O4S2 and a molecular weight of 585.71 g/mol. Its IUPAC name is 5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
• PubChem CID: 5264490
• Molecular Formula: C30H27N5O4S2
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.15
• IUPAC Name: 5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
• SMILES: Cc1c(C=C2SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(N2CCN(c3ccccc3)CC2)n(C)c(=O)c1C#N
• InChI: InChI=1S/C30H27N5O4S2/c1-19-22(15-26-29(37)35(30(40)41-26)17-20-8-9-24-25(14-20)39-18-38-24)27(32(2)28(36)23(19)16-31)34-12-10-33(11-13-34)21-6-4-3-5-7-21/h3-9,14-15H,10-13,17-18H2,1-2H3
• InChIKey: VLFOUFZZCYFSAG-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 91.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	4.02
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-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile?

The IUPAC name of 5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile (CID 5264490) is 5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile is Cc1c(C=C2SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(N2CCN(c3ccccc3)CC2)n(C)c(=O)c1C#N.

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

The InChIKey is VLFOUFZZCYFSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O4S2/c1-19-22(15-26-29(37)35(30(40)41-26)17-20-8-9-24-25(14-20)39-18-38-24)27(32(2)28(36)23(19)16-31)34-12-10-33(11-13-34)21-6-4-3-5-7-21/h3-9,14-15H,10-13,17-18H2,1-2H3.

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

5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile has a molecular weight of 585.71 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 5264490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).