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

C30H31N5O3S2 — CID 6317968

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

1-butyl-5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile (PubChem CID 6317968) has the molecular formula C30H31N5O3S2 and a molecular weight of 573.74 g/mol. Its IUPAC name is 1-butyl-5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
• PubChem CID: 6317968
• Molecular Formula: C30H31N5O3S2
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.19
• IUPAC Name: 1-butyl-5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CCN(c3ccccc3)CC2)c(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C30H31N5O3S2/c1-3-4-12-34-27(33-15-13-32(14-16-33)22-9-6-5-7-10-22)24(21(2)25(19-31)28(34)36)18-26-29(37)35(30(39)40-26)20-23-11-8-17-38-23/h5-11,17-18H,3-4,12-16,20H2,1-2H3/b26-18-
• InChIKey: KQBSSPXCGDFISY-ITYLOYPMSA-N
• XLogP: 5.15
• TPSA: 85.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	5.15
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-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile?

The IUPAC name of 1-butyl-5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile (CID 6317968) is 1-butyl-5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile.

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

The canonical SMILES for 1-butyl-5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile is CCCCn1c(N2CCN(c3ccccc3)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-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile?

The InChIKey is KQBSSPXCGDFISY-ITYLOYPMSA-N. The full InChI is InChI=1S/C30H31N5O3S2/c1-3-4-12-34-27(33-15-13-32(14-16-33)22-9-6-5-7-10-22)24(21(2)25(19-31)28(34)36)18-26-29(37)35(30(39)40-26)20-23-11-8-17-38-23/h5-11,17-18H,3-4,12-16,20H2,1-2H3/b26-18-.

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

1-butyl-5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile has a molecular weight of 573.74 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-5-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 6317968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).