(5Z)-3-(2-cyclopentylethyl)-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C29H32N2O3S2 — CID 126140460

About (5Z)-3-(2-cyclopentylethyl)-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2-cyclopentylethyl)-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126140460) has the molecular formula C29H32N2O3S2 and a molecular weight of 520.72 g/mol. Its IUPAC name is (5Z)-3-(2-cyclopentylethyl)-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(2-cyclopentylethyl)-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126140460
• Molecular Formula: C29H32N2O3S2
• Molecular Weight: 520.72 g/mol
• Exact Mass: 520.19
• IUPAC Name: (5Z)-3-(2-cyclopentylethyl)-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccccc1OCCCn1cc(/C=C2\SC(=S)N(CCC3CCCC3)C2=O)c2ccccc21
• InChI: InChI=1S/C29H32N2O3S2/c1-33-25-13-6-7-14-26(25)34-18-8-16-30-20-22(23-11-4-5-12-24(23)30)19-27-28(32)31(29(35)36-27)17-15-21-9-2-3-10-21/h4-7,11-14,19-21H,2-3,8-10,15-18H2,1H3/b27-19-
• InChIKey: MZXJPLSJGYNVAA-DIBXZPPDSA-N
• XLogP: 6.90
• TPSA: 43.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.72
LogP ≤ 5	6.90
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)-3-(2-cyclopentylethyl)-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(2-cyclopentylethyl)-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126140460) is (5Z)-3-(2-cyclopentylethyl)-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(2-cyclopentylethyl)-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(2-cyclopentylethyl)-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccccc1OCCCn1cc(/C=C2\SC(=S)N(CCC3CCCC3)C2=O)c2ccccc21.

What is the InChIKey of (5Z)-3-(2-cyclopentylethyl)-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is MZXJPLSJGYNVAA-DIBXZPPDSA-N. The full InChI is InChI=1S/C29H32N2O3S2/c1-33-25-13-6-7-14-26(25)34-18-8-16-30-20-22(23-11-4-5-12-24(23)30)19-27-28(32)31(29(35)36-27)17-15-21-9-2-3-10-21/h4-7,11-14,19-21H,2-3,8-10,15-18H2,1H3/b27-19-.

What are the key properties of (5Z)-3-(2-cyclopentylethyl)-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(2-cyclopentylethyl)-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 520.72 g/mol, XLogP of 6.90, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2-cyclopentylethyl)-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126140460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).