(5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C27H32N2O2S3 — CID 88545667

About (5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 88545667) has the molecular formula C27H32N2O2S3 and a molecular weight of 512.77 g/mol. Its IUPAC name is (5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 88545667
• Molecular Formula: C27H32N2O2S3
• Molecular Weight: 512.77 g/mol
• Exact Mass: 512.16
• IUPAC Name: (5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cccc(-c2cc(CCCCCN)c(/C=C3/SC(=S)N(C4CC5CCC4C5)C3=O)s2)c1
• InChI: InChI=1S/C27H32N2O2S3/c1-31-21-8-5-7-19(14-21)23-15-20(6-3-2-4-11-28)24(33-23)16-25-26(30)29(27(32)34-25)22-13-17-9-10-18(22)12-17/h5,7-8,14-18,22H,2-4,6,9-13,28H2,1H3/b25-16+
• InChIKey: RVLILDBQIJMPPB-PCLIKHOPSA-N
• XLogP: 6.49
• TPSA: 55.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.77
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 88545667) is (5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cccc(-c2cc(CCCCCN)c(/C=C3/SC(=S)N(C4CC5CCC4C5)C3=O)s2)c1.

What is the InChIKey of (5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is RVLILDBQIJMPPB-PCLIKHOPSA-N. The full InChI is InChI=1S/C27H32N2O2S3/c1-31-21-8-5-7-19(14-21)23-15-20(6-3-2-4-11-28)24(33-23)16-25-26(30)29(27(32)34-25)22-13-17-9-10-18(22)12-17/h5,7-8,14-18,22H,2-4,6,9-13,28H2,1H3/b25-16+.

What are the key properties of (5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 512.77 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 88545667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).