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

C28H24N4O4S2 — CID 18831375

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

6-(1,3-benzodioxol-5-ylmethylamino)-1,4-dimethyl-5-[(E)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 18831375) has the molecular formula C28H24N4O4S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethylamino)-1,4-dimethyl-5-[(E)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(1,3-benzodioxol-5-ylmethylamino)-1,4-dimethyl-5-[(E)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
• PubChem CID: 18831375
• Molecular Formula: C28H24N4O4S2
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.12
• IUPAC Name: 6-(1,3-benzodioxol-5-ylmethylamino)-1,4-dimethyl-5-[(E)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
• SMILES: Cc1ccc(CN2C(=O)/C(=C\c3c(C)c(C#N)c(=O)n(C)c3NCc3ccc4c(c3)OCO4)SC2=S)cc1
• InChI: InChI=1S/C28H24N4O4S2/c1-16-4-6-18(7-5-16)14-32-27(34)24(38-28(32)37)11-20-17(2)21(12-29)26(33)31(3)25(20)30-13-19-8-9-22-23(10-19)36-15-35-22/h4-11,30H,13-15H2,1-3H3/b24-11+
• InChIKey: KGGMCNJQCTYDCG-BHGWPJFGSA-N
• XLogP: 4.62
• TPSA: 96.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
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 6-(1,3-benzodioxol-5-ylmethylamino)-1,4-dimethyl-5-[(E)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-1,4-dimethyl-5-[(E)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile (CID 18831375) is 6-(1,3-benzodioxol-5-ylmethylamino)-1,4-dimethyl-5-[(E)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethylamino)-1,4-dimethyl-5-[(E)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile is Cc1ccc(CN2C(=O)/C(=C\c3c(C)c(C#N)c(=O)n(C)c3NCc3ccc4c(c3)OCO4)SC2=S)cc1.

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

The InChIKey is KGGMCNJQCTYDCG-BHGWPJFGSA-N. The full InChI is InChI=1S/C28H24N4O4S2/c1-16-4-6-18(7-5-16)14-32-27(34)24(38-28(32)37)11-20-17(2)21(12-29)26(33)31(3)25(20)30-13-19-8-9-22-23(10-19)36-15-35-22/h4-11,30H,13-15H2,1-3H3/b24-11+.

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

6-(1,3-benzodioxol-5-ylmethylamino)-1,4-dimethyl-5-[(E)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 544.66 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzodioxol-5-ylmethylamino)-1,4-dimethyl-5-[(E)-[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 18831375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).