1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile

C28H33N5O2S2 — CID 23430631

About 1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile

1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile (PubChem CID 23430631) has the molecular formula C28H33N5O2S2 and a molecular weight of 535.74 g/mol. Its IUPAC name is 1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
• PubChem CID: 23430631
• Molecular Formula: C28H33N5O2S2
• Molecular Weight: 535.74 g/mol
• Exact Mass: 535.21
• IUPAC Name: 1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CCN(c3ccccc3)CC2)c(/C=C2/SC(=S)N(CCC)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C28H33N5O2S2/c1-4-6-13-32-25(31-16-14-30(15-17-31)21-10-8-7-9-11-21)22(20(3)23(19-29)26(32)34)18-24-27(35)33(12-5-2)28(36)37-24/h7-11,18H,4-6,12-17H2,1-3H3/b24-18+
• InChIKey: JLTGEDQERHJBBO-HKOYGPOVSA-N
• XLogP: 4.77
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.74
LogP ≤ 5	4.77
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile?

The IUPAC name of 1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile (CID 23430631) is 1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile.

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

The canonical SMILES for 1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile is CCCCn1c(N2CCN(c3ccccc3)CC2)c(/C=C2/SC(=S)N(CCC)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is JLTGEDQERHJBBO-HKOYGPOVSA-N. The full InChI is InChI=1S/C28H33N5O2S2/c1-4-6-13-32-25(31-16-14-30(15-17-31)21-10-8-7-9-11-21)22(20(3)23(19-29)26(32)34)18-24-27(35)33(12-5-2)28(36)37-24/h7-11,18H,4-6,12-17H2,1-3H3/b24-18+.

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

1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile has a molecular weight of 535.74 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 23430631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).