3-(2-adamantyl)-5-[[3-(5-hydroxypentyl)-5-(3-methoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C30H36N2O3S2 — CID 123670860

About 3-(2-adamantyl)-5-[[3-(5-hydroxypentyl)-5-(3-methoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(2-adamantyl)-5-[[3-(5-hydroxypentyl)-5-(3-methoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 123670860) has the molecular formula C30H36N2O3S2 and a molecular weight of 536.76 g/mol. Its IUPAC name is 3-(2-adamantyl)-5-[[3-(5-hydroxypentyl)-5-(3-methoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(2-adamantyl)-5-[[3-(5-hydroxypentyl)-5-(3-methoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 123670860
• Molecular Formula: C30H36N2O3S2
• Molecular Weight: 536.76 g/mol
• Exact Mass: 536.22
• IUPAC Name: 3-(2-adamantyl)-5-[[3-(5-hydroxypentyl)-5-(3-methoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cccc(-c2cc(CCCCCO)c(C=C3SC(=S)N(C4C5CC6CC(C5)CC4C6)C3=O)[nH]2)c1
• InChI: InChI=1S/C30H36N2O3S2/c1-35-24-8-5-7-20(15-24)25-16-21(6-3-2-4-9-33)26(31-25)17-27-29(34)32(30(36)37-27)28-22-11-18-10-19(13-22)14-23(28)12-18/h5,7-8,15-19,22-23,28,31,33H,2-4,6,9-14H2,1H3
• InChIKey: RUSMCFAODRTHHC-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 65.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.76
LogP ≤ 5	6.42
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 3-(2-adamantyl)-5-[[3-(5-hydroxypentyl)-5-(3-methoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(2-adamantyl)-5-[[3-(5-hydroxypentyl)-5-(3-methoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 123670860) is 3-(2-adamantyl)-5-[[3-(5-hydroxypentyl)-5-(3-methoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(2-adamantyl)-5-[[3-(5-hydroxypentyl)-5-(3-methoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cccc(-c2cc(CCCCCO)c(C=C3SC(=S)N(C4C5CC6CC(C5)CC4C6)C3=O)[nH]2)c1.

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

The InChIKey is RUSMCFAODRTHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3S2/c1-35-24-8-5-7-20(15-24)25-16-21(6-3-2-4-9-33)26(31-25)17-27-29(34)32(30(36)37-27)28-22-11-18-10-19(13-22)14-23(28)12-18/h5,7-8,15-19,22-23,28,31,33H,2-4,6,9-14H2,1H3.

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

3-(2-adamantyl)-5-[[3-(5-hydroxypentyl)-5-(3-methoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 536.76 g/mol, XLogP of 6.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-adamantyl)-5-[[3-(5-hydroxypentyl)-5-(3-methoxyphenyl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 123670860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).