(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C28H29NO2S3 — CID 126333694

About (5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126333694) has the molecular formula C28H29NO2S3 and a molecular weight of 507.75 g/mol. Its IUPAC name is (5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126333694
• Molecular Formula: C28H29NO2S3
• Molecular Weight: 507.75 g/mol
• Exact Mass: 507.14
• IUPAC Name: (5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=S)N(c2cccc(SC)c2)C1=O
• InChI: InChI=1S/C28H29NO2S3/c1-31-24-7-6-21(28-14-17-8-18(15-28)10-19(9-17)16-28)11-20(24)12-25-26(30)29(27(32)34-25)22-4-3-5-23(13-22)33-2/h3-7,11-13,17-19H,8-10,14-16H2,1-2H3/b25-12+
• InChIKey: KSNANRYBCGCNOC-BRJLIKDPSA-N
• XLogP: 7.29
• TPSA: 29.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.75
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126333694) is (5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=S)N(c2cccc(SC)c2)C1=O.

What is the InChIKey of (5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is KSNANRYBCGCNOC-BRJLIKDPSA-N. The full InChI is InChI=1S/C28H29NO2S3/c1-31-24-7-6-21(28-14-17-8-18(15-28)10-19(9-17)16-28)11-20(24)12-25-26(30)29(27(32)34-25)22-4-3-5-23(13-22)33-2/h3-7,11-13,17-19H,8-10,14-16H2,1-2H3/b25-12+.

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

(5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 507.75 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(1-adamantyl)-2-methoxyphenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126333694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).