(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione

C30H30ClNO5S — CID 124668264

About (5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124668264) has the molecular formula C30H30ClNO5S and a molecular weight of 552.09 g/mol. Its IUPAC name is (5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124668264
• Molecular Formula: C30H30ClNO5S
• Molecular Weight: 552.09 g/mol
• Exact Mass: 551.15
• IUPAC Name: (5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(Cc2cc3c(cc2Cl)OCO3)C1=O
• InChI: InChI=1S/C30H30ClNO5S/c1-2-35-24-4-3-22(30-12-17-5-18(13-30)7-19(6-17)14-30)8-20(24)10-27-28(33)32(29(34)38-27)15-21-9-25-26(11-23(21)31)37-16-36-25/h3-4,8-11,17-19H,2,5-7,12-16H2,1H3/b27-10+
• InChIKey: JNZXOLYJFVXZRE-YPXUMCKCSA-N
• XLogP: 7.17
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.09
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione (CID 124668264) is (5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione is CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(Cc2cc3c(cc2Cl)OCO3)C1=O.

What is the InChIKey of (5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is JNZXOLYJFVXZRE-YPXUMCKCSA-N. The full InChI is InChI=1S/C30H30ClNO5S/c1-2-35-24-4-3-22(30-12-17-5-18(13-30)7-19(6-17)14-30)8-20(24)10-27-28(33)32(29(34)38-27)15-21-9-25-26(11-23(21)31)37-16-36-25/h3-4,8-11,17-19H,2,5-7,12-16H2,1H3/b27-10+.

What are the key properties of (5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 552.09 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124668264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).