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

C27H39N5O2S2 — CID 6316615

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

5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 6316615) has the molecular formula C27H39N5O2S2 and a molecular weight of 529.78 g/mol. Its IUPAC name is 5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 6316615
• Molecular Formula: C27H39N5O2S2
• Molecular Weight: 529.78 g/mol
• Exact Mass: 529.25
• IUPAC Name: 5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCCC(CC)CN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CCC)c2N2CCN(C)CC2)SC1=S
• InChI: InChI=1S/C27H39N5O2S2/c1-6-9-10-20(8-3)18-32-26(34)23(36-27(32)35)16-21-19(4)22(17-28)25(33)31(11-7-2)24(21)30-14-12-29(5)13-15-30/h16,20H,6-15,18H2,1-5H3/b23-16-
• InChIKey: LLTAKIPHNOCBAY-KQWNVCNZSA-N
• XLogP: 4.61
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.78
LogP ≤ 5	4.61
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 5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile?

The IUPAC name of 5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile (CID 6316615) is 5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile is CCCCC(CC)CN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CCC)c2N2CCN(C)CC2)SC1=S.

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

The InChIKey is LLTAKIPHNOCBAY-KQWNVCNZSA-N. The full InChI is InChI=1S/C27H39N5O2S2/c1-6-9-10-20(8-3)18-32-26(34)23(36-27(32)35)16-21-19(4)22(17-28)25(33)31(11-7-2)24(21)30-14-12-29(5)13-15-30/h16,20H,6-15,18H2,1-5H3/b23-16-.

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

5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 529.78 g/mol, XLogP of 4.61, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 6316615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).