6-(benzylamino)-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile

C25H28N4O2S2 — CID 18831572

About 6-(benzylamino)-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile

6-(benzylamino)-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 18831572) has the molecular formula C25H28N4O2S2 and a molecular weight of 480.66 g/mol. Its IUPAC name is 6-(benzylamino)-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(benzylamino)-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 18831572
• Molecular Formula: C25H28N4O2S2
• Molecular Weight: 480.66 g/mol
• Exact Mass: 480.17
• IUPAC Name: 6-(benzylamino)-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CCC)c2NCc2ccccc2)SC1=S
• InChI: InChI=1S/C25H28N4O2S2/c1-4-6-13-29-24(31)21(33-25(29)32)14-19-17(3)20(15-26)23(30)28(12-5-2)22(19)27-16-18-10-8-7-9-11-18/h7-11,14,27H,4-6,12-13,16H2,1-3H3/b21-14+
• InChIKey: DFFAZLKIUMKINB-KGENOOAVSA-N
• XLogP: 5.05
• TPSA: 78.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.66
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(benzylamino)-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

The IUPAC name of 6-(benzylamino)-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (CID 18831572) is 6-(benzylamino)-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

What is the SMILES notation for 6-(benzylamino)-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

The canonical SMILES for 6-(benzylamino)-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is CCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CCC)c2NCc2ccccc2)SC1=S.

What is the InChIKey of 6-(benzylamino)-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

The InChIKey is DFFAZLKIUMKINB-KGENOOAVSA-N. The full InChI is InChI=1S/C25H28N4O2S2/c1-4-6-13-29-24(31)21(33-25(29)32)14-19-17(3)20(15-26)23(30)28(12-5-2)22(19)27-16-18-10-8-7-9-11-18/h7-11,14,27H,4-6,12-13,16H2,1-3H3/b21-14+.

What are the key properties of 6-(benzylamino)-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

6-(benzylamino)-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 480.66 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(benzylamino)-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 18831572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).