(5Z)-5-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one

C22H20N6OS3 — CID 58644727

About (5Z)-5-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one

(5Z)-5-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one (PubChem CID 58644727) has the molecular formula C22H20N6OS3 and a molecular weight of 480.64 g/mol. Its IUPAC name is (5Z)-5-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one
• PubChem CID: 58644727
• Molecular Formula: C22H20N6OS3
• Molecular Weight: 480.64 g/mol
• Exact Mass: 480.09
• IUPAC Name: (5Z)-5-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cc(-c3ccc4[nH]ccc4c3)cs2)SC(=S)N1CCCCCc1nn[nH]n1
• InChI: InChI=1S/C22H20N6OS3/c29-21-19(32-22(30)28(21)9-3-1-2-4-20-24-26-27-25-20)12-17-11-16(13-31-17)14-5-6-18-15(10-14)7-8-23-18/h5-8,10-13,23H,1-4,9H2,(H,24,25,26,27)/b19-12-
• InChIKey: DBKUVBRLGMFWDI-UNOMPAQXSA-N
• XLogP: 5.02
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.64
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(1H-indol-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one (CID 58644727) is (5Z)-5-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one is O=C1/C(=C/c2cc(-c3ccc4[nH]ccc4c3)cs2)SC(=S)N1CCCCCc1nn[nH]n1.

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

The InChIKey is DBKUVBRLGMFWDI-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H20N6OS3/c29-21-19(32-22(30)28(21)9-3-1-2-4-20-24-26-27-25-20)12-17-11-16(13-31-17)14-5-6-18-15(10-14)7-8-23-18/h5-8,10-13,23H,1-4,9H2,(H,24,25,26,27)/b19-12-.

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

(5Z)-5-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one has a molecular weight of 480.64 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-(1H-indol-5-yl)thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 58644727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).