(5Z)-5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C26H31NO4S2 — CID 51663687

About (5Z)-5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 51663687) has the molecular formula C26H31NO4S2 and a molecular weight of 485.67 g/mol. Its IUPAC name is (5Z)-5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 51663687
• Molecular Formula: C26H31NO4S2
• Molecular Weight: 485.67 g/mol
• Exact Mass: 485.17
• IUPAC Name: (5Z)-5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C/c2ccc(OCCCOc3ccc(C(C)(C)C)cc3)c(OC)c2)SC1=S
• InChI: InChI=1S/C26H31NO4S2/c1-6-27-24(28)23(33-25(27)32)17-18-8-13-21(22(16-18)29-5)31-15-7-14-30-20-11-9-19(10-12-20)26(2,3)4/h8-13,16-17H,6-7,14-15H2,1-5H3/b23-17-
• InChIKey: NDGYIVLVOCTCSB-QJOMJCCJSA-N
• XLogP: 6.06
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.67
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (5Z)-5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 51663687) is (5Z)-5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2ccc(OCCCOc3ccc(C(C)(C)C)cc3)c(OC)c2)SC1=S.

What is the InChIKey of (5Z)-5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is NDGYIVLVOCTCSB-QJOMJCCJSA-N. The full InChI is InChI=1S/C26H31NO4S2/c1-6-27-24(28)23(33-25(27)32)17-18-8-13-21(22(16-18)29-5)31-15-7-14-30-20-11-9-19(10-12-20)26(2,3)4/h8-13,16-17H,6-7,14-15H2,1-5H3/b23-17-.

What are the key properties of (5Z)-5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 485.67 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 51663687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).