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

C28H31N5O3S2 — CID 5265106

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

1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile (PubChem CID 5265106) has the molecular formula C28H31N5O3S2 and a molecular weight of 549.72 g/mol. Its IUPAC name is 1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
• PubChem CID: 5265106
• Molecular Formula: C28H31N5O3S2
• Molecular Weight: 549.72 g/mol
• Exact Mass: 549.19
• IUPAC Name: 1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
• SMILES: CCn1c(N2CCN(c3ccccc3)CC2)c(C=C2SC(=S)N(CC3CCCO3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C28H31N5O3S2/c1-3-32-25(31-13-11-30(12-14-31)20-8-5-4-6-9-20)22(19(2)23(17-29)26(32)34)16-24-27(35)33(28(37)38-24)18-21-10-7-15-36-21/h4-6,8-9,16,21H,3,7,10-15,18H2,1-2H3
• InChIKey: WVPNSPDKRLLZIS-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 81.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.72
LogP ≤ 5	3.76
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-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile?

The IUPAC name of 1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile (CID 5265106) is 1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile.

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

The canonical SMILES for 1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile is CCn1c(N2CCN(c3ccccc3)CC2)c(C=C2SC(=S)N(CC3CCCO3)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile?

The InChIKey is WVPNSPDKRLLZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3S2/c1-3-32-25(31-13-11-30(12-14-31)20-8-5-4-6-9-20)22(19(2)23(17-29)26(32)34)16-24-27(35)33(28(37)38-24)18-21-10-7-15-36-21/h4-6,8-9,16,21H,3,7,10-15,18H2,1-2H3.

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

1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile has a molecular weight of 549.72 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 5265106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).