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

C27H31N5O2S2 — CID 6316621

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

4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile (PubChem CID 6316621) has the molecular formula C27H31N5O2S2 and a molecular weight of 521.71 g/mol. Its IUPAC name is 4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile
• PubChem CID: 6316621
• Molecular Formula: C27H31N5O2S2
• Molecular Weight: 521.71 g/mol
• Exact Mass: 521.19
• IUPAC Name: 4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(N2CCN(C)CC2)c(/C=C2\SC(=S)N(C(C)c3ccccc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C27H31N5O2S2/c1-5-11-31-24(30-14-12-29(4)13-15-30)21(18(2)22(17-28)25(31)33)16-23-26(34)32(27(35)36-23)19(3)20-9-7-6-8-10-20/h6-10,16,19H,5,11-15H2,1-4H3/b23-16-
• InChIKey: RTEGXOZWEAUQQA-KQWNVCNZSA-N
• XLogP: 4.15
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.71
LogP ≤ 5	4.15
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 4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile?

The IUPAC name of 4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile (CID 6316621) is 4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile is CCCn1c(N2CCN(C)CC2)c(/C=C2\SC(=S)N(C(C)c3ccccc3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is RTEGXOZWEAUQQA-KQWNVCNZSA-N. The full InChI is InChI=1S/C27H31N5O2S2/c1-5-11-31-24(30-14-12-29(4)13-15-30)21(18(2)22(17-28)25(31)33)16-23-26(34)32(27(35)36-23)19(3)20-9-7-6-8-10-20/h6-10,16,19H,5,11-15H2,1-4H3/b23-16-.

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

4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile has a molecular weight of 521.71 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 6316621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).