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

C34H35N5O4S2 — CID 6317699

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

5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 6317699) has the molecular formula C34H35N5O4S2 and a molecular weight of 641.82 g/mol. Its IUPAC name is 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 6317699
• Molecular Formula: C34H35N5O4S2
• Molecular Weight: 641.82 g/mol
• Exact Mass: 641.21
• IUPAC Name: 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CCN(Cc3ccccc3)CC2)c(/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C34H35N5O4S2/c1-3-4-12-38-31(37-15-13-36(14-16-37)20-24-8-6-5-7-9-24)26(23(2)27(19-35)32(38)40)18-30-33(41)39(34(44)45-30)21-25-10-11-28-29(17-25)43-22-42-28/h5-11,17-18H,3-4,12-16,20-22H2,1-2H3/b30-18-
• InChIKey: VKTDJBMOLYOULC-YKQZZPSBSA-N
• XLogP: 5.28
• TPSA: 91.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.82
LogP ≤ 5	5.28
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 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxopyridine-3-carbonitrile (CID 6317699) is 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxopyridine-3-carbonitrile is CCCCn1c(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-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is VKTDJBMOLYOULC-YKQZZPSBSA-N. The full InChI is InChI=1S/C34H35N5O4S2/c1-3-4-12-38-31(37-15-13-36(14-16-37)20-24-8-6-5-7-9-24)26(23(2)27(19-35)32(38)40)18-30-33(41)39(34(44)45-30)21-25-10-11-28-29(17-25)43-22-42-28/h5-11,17-18H,3-4,12-16,20-22H2,1-2H3/b30-18-.

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

5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 641.82 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6317699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).