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

C27H33N3O2S2 — CID 123162389

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

5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)-1H-pyrrol-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 123162389) has the molecular formula C27H33N3O2S2 and a molecular weight of 495.71 g/mol. Its IUPAC name is 5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)-1H-pyrrol-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)-1H-pyrrol-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 123162389
• Molecular Formula: C27H33N3O2S2
• Molecular Weight: 495.71 g/mol
• Exact Mass: 495.20
• IUPAC Name: 5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)-1H-pyrrol-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cccc(-c2cc(CCCCCN)c(C=C3SC(=S)N(C4CC5CCC4C5)C3=O)[nH]2)c1
• InChI: InChI=1S/C27H33N3O2S2/c1-32-21-8-5-7-18(14-21)22-15-19(6-3-2-4-11-28)23(29-22)16-25-26(31)30(27(33)34-25)24-13-17-9-10-20(24)12-17/h5,7-8,14-17,20,24,29H,2-4,6,9-13,28H2,1H3
• InChIKey: UWGFNISANVGQJC-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 71.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.71
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)-1H-pyrrol-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 123162389) is 5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)-1H-pyrrol-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)-1H-pyrrol-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cccc(-c2cc(CCCCCN)c(C=C3SC(=S)N(C4CC5CCC4C5)C3=O)[nH]2)c1.

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

The InChIKey is UWGFNISANVGQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2S2/c1-32-21-8-5-7-18(14-21)22-15-19(6-3-2-4-11-28)23(29-22)16-25-26(31)30(27(33)34-25)24-13-17-9-10-20(24)12-17/h5,7-8,14-17,20,24,29H,2-4,6,9-13,28H2,1H3.

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

5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)-1H-pyrrol-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 495.71 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(5-aminopentyl)-5-(3-methoxyphenyl)-1H-pyrrol-2-yl]methylidene]-3-(2-bicyclo[2.2.1]heptanyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 123162389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).