1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C27H19N3O6S2 — CID 19118395

About 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19118395) has the molecular formula C27H19N3O6S2 and a molecular weight of 545.60 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 19118395
• Molecular Formula: C27H19N3O6S2
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.07
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: Cc1c(C(=O)CN2C(=O)/C(=C/c3ccccc3)SC2=S)c(O)n(Cc2ccc3c(c2)OCO3)c(=O)c1C#N
• InChI: InChI=1S/C27H19N3O6S2/c1-15-18(11-28)24(32)29(12-17-7-8-20-21(9-17)36-14-35-20)26(34)23(15)19(31)13-30-25(33)22(38-27(30)37)10-16-5-3-2-4-6-16/h2-10,34H,12-14H2,1H3/b22-10-
• InChIKey: APWFPHAXLRFPED-YVNNLAQVSA-N
• XLogP: 3.60
• TPSA: 121.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
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 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19118395) is 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is Cc1c(C(=O)CN2C(=O)/C(=C/c3ccccc3)SC2=S)c(O)n(Cc2ccc3c(c2)OCO3)c(=O)c1C#N.

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

The InChIKey is APWFPHAXLRFPED-YVNNLAQVSA-N. The full InChI is InChI=1S/C27H19N3O6S2/c1-15-18(11-28)24(32)29(12-17-7-8-20-21(9-17)36-14-35-20)26(34)23(15)19(31)13-30-25(33)22(38-27(30)37)10-16-5-3-2-4-6-16/h2-10,34H,12-14H2,1H3/b22-10-.

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

1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 545.60 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19118395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).