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

C33H32N4O4S2 — CID 6315807

About 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-benzylpiperidin-1-yl)-1-ethyl-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-benzylpiperidin-1-yl)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 6315807) has the molecular formula C33H32N4O4S2 and a molecular weight of 612.78 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-benzylpiperidin-1-yl)-1-ethyl-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-benzylpiperidin-1-yl)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 6315807
• Molecular Formula: C33H32N4O4S2
• Molecular Weight: 612.78 g/mol
• Exact Mass: 612.19
• IUPAC Name: 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-benzylpiperidin-1-yl)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCn1c(N2CCC(Cc3ccccc3)CC2)c(/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C33H32N4O4S2/c1-3-36-30(35-13-11-23(12-14-35)15-22-7-5-4-6-8-22)25(21(2)26(18-34)31(36)38)17-29-32(39)37(33(42)43-29)19-24-9-10-27-28(16-24)41-20-40-27/h4-10,16-17,23H,3,11-15,19-20H2,1-2H3/b29-17-
• InChIKey: XJRCAZUXTIEVTK-RHANQZHGSA-N
• XLogP: 5.64
• TPSA: 87.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.78
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
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 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-benzylpiperidin-1-yl)-1-ethyl-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-benzylpiperidin-1-yl)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (CID 6315807) is 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-benzylpiperidin-1-yl)-1-ethyl-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-benzylpiperidin-1-yl)-1-ethyl-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-benzylpiperidin-1-yl)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile is CCn1c(N2CCC(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-benzylpiperidin-1-yl)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is XJRCAZUXTIEVTK-RHANQZHGSA-N. The full InChI is InChI=1S/C33H32N4O4S2/c1-3-36-30(35-13-11-23(12-14-35)15-22-7-5-4-6-8-22)25(21(2)26(18-34)31(36)38)17-29-32(39)37(33(42)43-29)19-24-9-10-27-28(16-24)41-20-40-27/h4-10,16-17,23H,3,11-15,19-20H2,1-2H3/b29-17-.

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-benzylpiperidin-1-yl)-1-ethyl-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-benzylpiperidin-1-yl)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 612.78 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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-benzylpiperidin-1-yl)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6315807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).