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

C36H49N5O2S2 — CID 6317033

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

5-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile (PubChem CID 6317033) has the molecular formula C36H49N5O2S2 and a molecular weight of 647.96 g/mol. Its IUPAC name is 5-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile
• PubChem CID: 6317033
• Molecular Formula: C36H49N5O2S2
• Molecular Weight: 647.96 g/mol
• Exact Mass: 647.33
• IUPAC Name: 5-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile
• SMILES: CCCCCCCCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CCC)c2N2CCN(c3ccccc3)CC2)SC1=S
• InChI: InChI=1S/C36H49N5O2S2/c1-4-6-7-8-9-10-11-12-13-17-21-41-35(43)32(45-36(41)44)26-30-28(3)31(27-37)34(42)40(20-5-2)33(30)39-24-22-38(23-25-39)29-18-15-14-16-19-29/h14-16,18-19,26H,4-13,17,20-25H2,1-3H3/b32-26-
• InChIKey: PQOGMZWGMVIRPP-FSRJSHLRSA-N
• XLogP: 7.89
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.96
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile?

The IUPAC name of 5-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile (CID 6317033) is 5-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-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-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile?

The canonical SMILES for 5-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile is CCCCCCCCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CCC)c2N2CCN(c3ccccc3)CC2)SC1=S.

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

The InChIKey is PQOGMZWGMVIRPP-FSRJSHLRSA-N. The full InChI is InChI=1S/C36H49N5O2S2/c1-4-6-7-8-9-10-11-12-13-17-21-41-35(43)32(45-36(41)44)26-30-28(3)31(27-37)34(42)40(20-5-2)33(30)39-24-22-38(23-25-39)29-18-15-14-16-19-29/h14-16,18-19,26H,4-13,17,20-25H2,1-3H3/b32-26-.

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

5-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile has a molecular weight of 647.96 g/mol, XLogP of 7.89, 16 rotatable bonds, 0 hydrogen bond donors, and 8 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-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 6317033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).