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

C24H26N4O2S2 — CID 18831576

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

6-(benzylamino)-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile (PubChem CID 18831576) has the molecular formula C24H26N4O2S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 6-(benzylamino)-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(benzylamino)-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile
• PubChem CID: 18831576
• Molecular Formula: C24H26N4O2S2
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.15
• IUPAC Name: 6-(benzylamino)-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(NCc2ccccc2)c(/C=C2/SC(=S)N(C(C)C)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C24H26N4O2S2/c1-5-11-27-21(26-14-17-9-7-6-8-10-17)18(16(4)19(13-25)22(27)29)12-20-23(30)28(15(2)3)24(31)32-20/h6-10,12,15,26H,5,11,14H2,1-4H3/b20-12+
• InChIKey: ZZCVYJBJJZOHAK-UDWIEESQSA-N
• XLogP: 4.66
• TPSA: 78.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	4.66
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)-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile?

The IUPAC name of 6-(benzylamino)-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile (CID 18831576) is 6-(benzylamino)-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 6-(benzylamino)-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile is CCCn1c(NCc2ccccc2)c(/C=C2/SC(=S)N(C(C)C)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is ZZCVYJBJJZOHAK-UDWIEESQSA-N. The full InChI is InChI=1S/C24H26N4O2S2/c1-5-11-27-21(26-14-17-9-7-6-8-10-17)18(16(4)19(13-25)22(27)29)12-20-23(30)28(15(2)3)24(31)32-20/h6-10,12,15,26H,5,11,14H2,1-4H3/b20-12+.

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

6-(benzylamino)-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile has a molecular weight of 466.63 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(benzylamino)-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 18831576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).