5-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile

C32H48N4O2S2 — CID 6316537

About 5-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile

5-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 6316537) has the molecular formula C32H48N4O2S2 and a molecular weight of 584.90 g/mol. Its IUPAC name is 5-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 6316537
• Molecular Formula: C32H48N4O2S2
• Molecular Weight: 584.90 g/mol
• Exact Mass: 584.32
• IUPAC Name: 5-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCCCCCCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CCC)c2N2CCC(C)CC2)SC1=S
• InChI: InChI=1S/C32H48N4O2S2/c1-5-7-8-9-10-11-12-13-14-15-19-36-31(38)28(40-32(36)39)22-26-25(4)27(23-33)30(37)35(18-6-2)29(26)34-20-16-24(3)17-21-34/h22,24H,5-21H2,1-4H3/b28-22-
• InChIKey: FNTGSFNOHLGZDT-SLMZUGIISA-N
• XLogP: 7.80
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.90
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 5-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile?

The IUPAC name of 5-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile (CID 6316537) is 5-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 5-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile is CCCCCCCCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CCC)c2N2CCC(C)CC2)SC1=S.

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

The InChIKey is FNTGSFNOHLGZDT-SLMZUGIISA-N. The full InChI is InChI=1S/C32H48N4O2S2/c1-5-7-8-9-10-11-12-13-14-15-19-36-31(38)28(40-32(36)39)22-26-25(4)27(23-33)30(37)35(18-6-2)29(26)34-20-16-24(3)17-21-34/h22,24H,5-21H2,1-4H3/b28-22-.

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

5-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 584.90 g/mol, XLogP of 7.80, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 6316537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).