6-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile

C29H26N4O5S2 — CID 18831109

About 6-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile

6-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 18831109) has the molecular formula C29H26N4O5S2 and a molecular weight of 574.68 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 18831109
• Molecular Formula: C29H26N4O5S2
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.13
• IUPAC Name: 6-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCn1c(NCc2ccc3c(c2)OCO3)c(/C=C2/SC(=S)N(Cc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C29H26N4O5S2/c1-4-32-26(31-14-19-7-10-23-24(11-19)38-16-37-23)21(17(2)22(13-30)27(32)34)12-25-28(35)33(29(39)40-25)15-18-5-8-20(36-3)9-6-18/h5-12,31H,4,14-16H2,1-3H3/b25-12+
• InChIKey: SZWUHVNBJWSNMM-BRJLIKDPSA-N
• XLogP: 4.80
• TPSA: 105.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	4.80
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 6-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 18831109) is 6-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is CCn1c(NCc2ccc3c(c2)OCO3)c(/C=C2/SC(=S)N(Cc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is SZWUHVNBJWSNMM-BRJLIKDPSA-N. The full InChI is InChI=1S/C29H26N4O5S2/c1-4-32-26(31-14-19-7-10-23-24(11-19)38-16-37-23)21(17(2)22(13-30)27(32)34)12-25-28(35)33(29(39)40-25)15-18-5-8-20(36-3)9-6-18/h5-12,31H,4,14-16H2,1-3H3/b25-12+.

What are the key properties of 6-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

6-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 574.68 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzodioxol-5-ylmethylamino)-1-ethyl-5-[(E)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 18831109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).