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

C26H26N4O4S2 — CID 6315206

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

5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile (PubChem CID 6315206) has the molecular formula C26H26N4O4S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-(4-methylpiperidin-1-yl)-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]-1,4-dimethyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
• PubChem CID: 6315206
• Molecular Formula: C26H26N4O4S2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.14
• IUPAC Name: 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
• SMILES: Cc1c(/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(N2CCC(C)CC2)n(C)c(=O)c1C#N
• InChI: InChI=1S/C26H26N4O4S2/c1-15-6-8-29(9-7-15)23-18(16(2)19(12-27)24(31)28(23)3)11-22-25(32)30(26(35)36-22)13-17-4-5-20-21(10-17)34-14-33-20/h4-5,10-11,15H,6-9,13-14H2,1-3H3/b22-11-
• InChIKey: XHHGGUKIGJWBHW-JJFYIABZSA-N
• XLogP: 3.93
• TPSA: 87.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	3.93
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]-1,4-dimethyl-6-(4-methylpiperidin-1-yl)-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]-1,4-dimethyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile (CID 6315206) is 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-(4-methylpiperidin-1-yl)-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]-1,4-dimethyl-6-(4-methylpiperidin-1-yl)-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]-1,4-dimethyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile is Cc1c(/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(N2CCC(C)CC2)n(C)c(=O)c1C#N.

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

The InChIKey is XHHGGUKIGJWBHW-JJFYIABZSA-N. The full InChI is InChI=1S/C26H26N4O4S2/c1-15-6-8-29(9-7-15)23-18(16(2)19(12-27)24(31)28(23)3)11-22-25(32)30(26(35)36-22)13-17-4-5-20-21(10-17)34-14-33-20/h4-5,10-11,15H,6-9,13-14H2,1-3H3/b22-11-.

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

5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile has a molecular weight of 522.65 g/mol, XLogP of 3.93, 4 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]-1,4-dimethyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6315206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).