5-[[5-methoxy-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H28N2O2S2 — CID 91304658

About 5-[[5-methoxy-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[5-methoxy-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 91304658) has the molecular formula C25H28N2O2S2 and a molecular weight of 452.65 g/mol. Its IUPAC name is 5-[[5-methoxy-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[5-methoxy-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 91304658
• Molecular Formula: C25H28N2O2S2
• Molecular Weight: 452.65 g/mol
• Exact Mass: 452.16
• IUPAC Name: 5-[[5-methoxy-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(C=C2SC(=S)NC2=O)nc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C25H28N2O2S2/c1-14-11-17-18(25(4,5)10-9-24(17,2)3)13-16(14)21-19(29-6)8-7-15(26-21)12-20-22(28)27-23(30)31-20/h7-8,11-13H,9-10H2,1-6H3,(H,27,28,30)
• InChIKey: VNRSPWBNDAPXIR-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.65
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
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 5-[[5-methoxy-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[5-methoxy-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 91304658) is 5-[[5-methoxy-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[5-methoxy-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[5-methoxy-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(C=C2SC(=S)NC2=O)nc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C.

What is the InChIKey of 5-[[5-methoxy-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is VNRSPWBNDAPXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S2/c1-14-11-17-18(25(4,5)10-9-24(17,2)3)13-16(14)21-19(29-6)8-7-15(26-21)12-20-22(28)27-23(30)31-20/h7-8,11-13H,9-10H2,1-6H3,(H,27,28,30).

What are the key properties of 5-[[5-methoxy-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[5-methoxy-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 452.65 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-methoxy-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 91304658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).