(5Z)-5-[[5-(1H-indol-5-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[4-(2H-tetrazol-5-yl)butyl]-1,3-thiazolidin-4-one

C29H31N7O3S2 — CID 58642091

About (5Z)-5-[[5-(1H-indol-5-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[4-(2H-tetrazol-5-yl)butyl]-1,3-thiazolidin-4-one

(5Z)-5-[[5-(1H-indol-5-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[4-(2H-tetrazol-5-yl)butyl]-1,3-thiazolidin-4-one (PubChem CID 58642091) has the molecular formula C29H31N7O3S2 and a molecular weight of 589.75 g/mol. Its IUPAC name is (5Z)-5-[[5-(1H-indol-5-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[4-(2H-tetrazol-5-yl)butyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(1H-indol-5-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[4-(2H-tetrazol-5-yl)butyl]-1,3-thiazolidin-4-one
• PubChem CID: 58642091
• Molecular Formula: C29H31N7O3S2
• Molecular Weight: 589.75 g/mol
• Exact Mass: 589.19
• IUPAC Name: (5Z)-5-[[5-(1H-indol-5-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[4-(2H-tetrazol-5-yl)butyl]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cc(-c3ccc4[nH]ccc4c3)ccc2OCCN2CCOCC2)SC(=S)N1CCCCc1nn[nH]n1
• InChI: InChI=1S/C29H31N7O3S2/c37-28-26(41-29(40)36(28)10-2-1-3-27-31-33-34-32-27)19-23-18-21(20-4-6-24-22(17-20)8-9-30-24)5-7-25(23)39-16-13-35-11-14-38-15-12-35/h4-9,17-19,30H,1-3,10-16H2,(H,31,32,33,34)/b26-19-
• InChIKey: OTIKREHKWJWPJX-XHPQRKPJSA-N
• XLogP: 4.28
• TPSA: 112.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.75
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[5-(1H-indol-5-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[4-(2H-tetrazol-5-yl)butyl]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-(1H-indol-5-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[4-(2H-tetrazol-5-yl)butyl]-1,3-thiazolidin-4-one (CID 58642091) is (5Z)-5-[[5-(1H-indol-5-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[4-(2H-tetrazol-5-yl)butyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[5-(1H-indol-5-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[4-(2H-tetrazol-5-yl)butyl]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[5-(1H-indol-5-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[4-(2H-tetrazol-5-yl)butyl]-1,3-thiazolidin-4-one is O=C1/C(=C/c2cc(-c3ccc4[nH]ccc4c3)ccc2OCCN2CCOCC2)SC(=S)N1CCCCc1nn[nH]n1.

What is the InChIKey of (5Z)-5-[[5-(1H-indol-5-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[4-(2H-tetrazol-5-yl)butyl]-1,3-thiazolidin-4-one?

The InChIKey is OTIKREHKWJWPJX-XHPQRKPJSA-N. The full InChI is InChI=1S/C29H31N7O3S2/c37-28-26(41-29(40)36(28)10-2-1-3-27-31-33-34-32-27)19-23-18-21(20-4-6-24-22(17-20)8-9-30-24)5-7-25(23)39-16-13-35-11-14-38-15-12-35/h4-9,17-19,30H,1-3,10-16H2,(H,31,32,33,34)/b26-19-.

What are the key properties of (5Z)-5-[[5-(1H-indol-5-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[4-(2H-tetrazol-5-yl)butyl]-1,3-thiazolidin-4-one?

(5Z)-5-[[5-(1H-indol-5-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[4-(2H-tetrazol-5-yl)butyl]-1,3-thiazolidin-4-one has a molecular weight of 589.75 g/mol, XLogP of 4.28, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(1H-indol-5-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[4-(2H-tetrazol-5-yl)butyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 58642091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).