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

C27H30N4O2S2 — CID 23429580

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

4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile (PubChem CID 23429580) has the molecular formula C27H30N4O2S2 and a molecular weight of 506.70 g/mol. Its IUPAC name is 4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile
• PubChem CID: 23429580
• Molecular Formula: C27H30N4O2S2
• Molecular Weight: 506.70 g/mol
• Exact Mass: 506.18
• IUPAC Name: 4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(N2CCCCC2)c(/C=C2/SC(=S)N(C(C)c3ccccc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C27H30N4O2S2/c1-4-13-30-24(29-14-9-6-10-15-29)21(18(2)22(17-28)25(30)32)16-23-26(33)31(27(34)35-23)19(3)20-11-7-5-8-12-20/h5,7-8,11-12,16,19H,4,6,9-10,13-15H2,1-3H3/b23-16+
• InChIKey: HCLAHIUDXNONOE-XQNSMLJCSA-N
• XLogP: 5.39
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.70
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile (CID 23429580) is 4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile is CCCn1c(N2CCCCC2)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-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile?

The InChIKey is HCLAHIUDXNONOE-XQNSMLJCSA-N. The full InChI is InChI=1S/C27H30N4O2S2/c1-4-13-30-24(29-14-9-6-10-15-29)21(18(2)22(17-28)25(30)32)16-23-26(33)31(27(34)35-23)19(3)20-11-7-5-8-12-20/h5,7-8,11-12,16,19H,4,6,9-10,13-15H2,1-3H3/b23-16+.

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

4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile has a molecular weight of 506.70 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 23429580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).