1-butyl-5-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile

C25H29N5O3S2 — CID 23430382

About 1-butyl-5-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile

1-butyl-5-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile (PubChem CID 23430382) has the molecular formula C25H29N5O3S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 1-butyl-5-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-5-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile
• PubChem CID: 23430382
• Molecular Formula: C25H29N5O3S2
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.17
• IUPAC Name: 1-butyl-5-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CCN(C)CC2)c(/C=C2/SC(=S)N(Cc3ccco3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C25H29N5O3S2/c1-4-5-8-29-22(28-11-9-27(3)10-12-28)19(17(2)20(15-26)23(29)31)14-21-24(32)30(25(34)35-21)16-18-7-6-13-33-18/h6-7,13-14H,4-5,8-12,16H2,1-3H3/b21-14+
• InChIKey: ROXIOBYJVBLCKH-KGENOOAVSA-N
• XLogP: 3.57
• TPSA: 85.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-5-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-butyl-5-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile (CID 23430382) is 1-butyl-5-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 1-butyl-5-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile is CCCCn1c(N2CCN(C)CC2)c(/C=C2/SC(=S)N(Cc3ccco3)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 1-butyl-5-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile?

The InChIKey is ROXIOBYJVBLCKH-KGENOOAVSA-N. The full InChI is InChI=1S/C25H29N5O3S2/c1-4-5-8-29-22(28-11-9-27(3)10-12-28)19(17(2)20(15-26)23(29)31)14-21-24(32)30(25(34)35-21)16-18-7-6-13-33-18/h6-7,13-14H,4-5,8-12,16H2,1-3H3/b21-14+.

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

1-butyl-5-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile has a molecular weight of 511.67 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-5-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 23430382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).