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

C28H33N5O2S2 — CID 5266568

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

1-butyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile (PubChem CID 5266568) has the molecular formula C28H33N5O2S2 and a molecular weight of 535.74 g/mol. Its IUPAC name is 1-butyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile
• PubChem CID: 5266568
• Molecular Formula: C28H33N5O2S2
• Molecular Weight: 535.74 g/mol
• Exact Mass: 535.21
• IUPAC Name: 1-butyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CCN(C)CC2)c(C=C2SC(=S)N(Cc3ccc(C)cc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C28H33N5O2S2/c1-5-6-11-32-25(31-14-12-30(4)13-15-31)22(20(3)23(17-29)26(32)34)16-24-27(35)33(28(36)37-24)18-21-9-7-19(2)8-10-21/h7-10,16H,5-6,11-15,18H2,1-4H3
• InChIKey: MPZDNSUHZGMJPN-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.74
LogP ≤ 5	4.29
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-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-butyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile (CID 5266568) is 1-butyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 1-butyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile is CCCCn1c(N2CCN(C)CC2)c(C=C2SC(=S)N(Cc3ccc(C)cc3)C2=O)c(C)c(C#N)c1=O.

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

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

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

1-butyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile has a molecular weight of 535.74 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 5266568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).