(5Z)-3-(furan-2-ylmethyl)-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C28H26N2O4S2 — CID 126141407

About (5Z)-3-(furan-2-ylmethyl)-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(furan-2-ylmethyl)-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126141407) has the molecular formula C28H26N2O4S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is (5Z)-3-(furan-2-ylmethyl)-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(furan-2-ylmethyl)-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126141407
• Molecular Formula: C28H26N2O4S2
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.13
• IUPAC Name: (5Z)-3-(furan-2-ylmethyl)-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC(C)Oc1ccc(OCCn2cc(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c3ccccc32)cc1
• InChI: InChI=1S/C28H26N2O4S2/c1-19(2)34-22-11-9-21(10-12-22)33-15-13-29-17-20(24-7-3-4-8-25(24)29)16-26-27(31)30(28(35)36-26)18-23-6-5-14-32-23/h3-12,14,16-17,19H,13,15,18H2,1-2H3/b26-16-
• InChIKey: PXBZGOJTIOVKLC-QQXSKIMKSA-N
• XLogP: 6.50
• TPSA: 56.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-3-(furan-2-ylmethyl)-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(furan-2-ylmethyl)-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126141407) is (5Z)-3-(furan-2-ylmethyl)-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(furan-2-ylmethyl)-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(furan-2-ylmethyl)-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)Oc1ccc(OCCn2cc(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c3ccccc32)cc1.

What is the InChIKey of (5Z)-3-(furan-2-ylmethyl)-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is PXBZGOJTIOVKLC-QQXSKIMKSA-N. The full InChI is InChI=1S/C28H26N2O4S2/c1-19(2)34-22-11-9-21(10-12-22)33-15-13-29-17-20(24-7-3-4-8-25(24)29)16-26-27(31)30(28(35)36-26)18-23-6-5-14-32-23/h3-12,14,16-17,19H,13,15,18H2,1-2H3/b26-16-.

What are the key properties of (5Z)-3-(furan-2-ylmethyl)-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(furan-2-ylmethyl)-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 518.66 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(furan-2-ylmethyl)-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126141407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).