ethane;(5Z)-5-[[5-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C29H33N3O2S2 — CID 176664837

About ethane;(5Z)-5-[[5-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

ethane;(5Z)-5-[[5-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 176664837) has the molecular formula C29H33N3O2S2 and a molecular weight of 519.74 g/mol. Its IUPAC name is ethane;(5Z)-5-[[5-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: ethane;(5Z)-5-[[5-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 176664837
• Molecular Formula: C29H33N3O2S2
• Molecular Weight: 519.74 g/mol
• Exact Mass: 519.20
• IUPAC Name: ethane;(5Z)-5-[[5-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC.CN1CCN(c2ccc(-c3ccc(/C=C4\SC(=S)N(CCc5ccccc5)C4=O)o3)cc2)CC1
• InChI: InChI=1S/C27H27N3O2S2.C2H6/c1-28-15-17-29(18-16-28)22-9-7-21(8-10-22)24-12-11-23(32-24)19-25-26(31)30(27(33)34-25)14-13-20-5-3-2-4-6-20;1-2/h2-12,19H,13-18H2,1H3;1-2H3/b25-19-
• InChIKey: ZKDDFOCXGWZKBQ-VQFXXQHUSA-N
• XLogP: 6.17
• TPSA: 39.93 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.74
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 ethane;(5Z)-5-[[5-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of ethane;(5Z)-5-[[5-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 176664837) is ethane;(5Z)-5-[[5-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for ethane;(5Z)-5-[[5-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for ethane;(5Z)-5-[[5-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC.CN1CCN(c2ccc(-c3ccc(/C=C4\SC(=S)N(CCc5ccccc5)C4=O)o3)cc2)CC1.

What is the InChIKey of ethane;(5Z)-5-[[5-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZKDDFOCXGWZKBQ-VQFXXQHUSA-N. The full InChI is InChI=1S/C27H27N3O2S2.C2H6/c1-28-15-17-29(18-16-28)22-9-7-21(8-10-22)24-12-11-23(32-24)19-25-26(31)30(27(33)34-25)14-13-20-5-3-2-4-6-20;1-2/h2-12,19H,13-18H2,1H3;1-2H3/b25-19-;.

What are the key properties of ethane;(5Z)-5-[[5-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

ethane;(5Z)-5-[[5-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 519.74 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(5Z)-5-[[5-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 176664837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).