(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C22H25NO3S2 — CID 126040432

About (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126040432) has the molecular formula C22H25NO3S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126040432
• Molecular Formula: C22H25NO3S2
• Molecular Weight: 415.58 g/mol
• Exact Mass: 415.13
• IUPAC Name: (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc2ccc(OCC)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c2c1
• InChI: InChI=1S/C22H25NO3S2/c1-5-25-16-9-7-15-8-10-19(26-6-2)18(17(15)11-16)12-20-21(24)23(13-14(3)4)22(27)28-20/h7-12,14H,5-6,13H2,1-4H3/b20-12-
• InChIKey: GSQWBEMEUYOHBW-NDENLUEZSA-N
• XLogP: 5.49
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.58
LogP ≤ 5	5.49
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 (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126040432) is (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc2ccc(OCC)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c2c1.

What is the InChIKey of (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is GSQWBEMEUYOHBW-NDENLUEZSA-N. The full InChI is InChI=1S/C22H25NO3S2/c1-5-25-16-9-7-15-8-10-19(26-6-2)18(17(15)11-16)12-20-21(24)23(13-14(3)4)22(27)28-20/h7-12,14H,5-6,13H2,1-4H3/b20-12-.

What are the key properties of (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 415.58 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126040432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).