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

C22H17F6N5OS3 — CID 58644732

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

(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one (PubChem CID 58644732) has the molecular formula C22H17F6N5OS3 and a molecular weight of 577.60 g/mol. Its IUPAC name is (5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]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-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one
• PubChem CID: 58644732
• Molecular Formula: C22H17F6N5OS3
• Molecular Weight: 577.60 g/mol
• Exact Mass: 577.05
• IUPAC Name: (5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)SC(=S)N1CCCCCc1nn[nH]n1
• InChI: InChI=1S/C22H17F6N5OS3/c23-21(24,25)14-6-12(7-15(9-14)22(26,27)28)13-8-16(36-11-13)10-17-19(34)33(20(35)37-17)5-3-1-2-4-18-29-31-32-30-18/h6-11H,1-5H2,(H,29,30,31,32)/b17-10-
• InChIKey: XIOCGKYWYOKXAI-YVLHZVERSA-N
• XLogP: 6.58
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.60
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
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-[3,5-bis(trifluoromethyl)phenyl]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-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one (CID 58644732) is (5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]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-[3,5-bis(trifluoromethyl)phenyl]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-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one is O=C1/C(=C/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)SC(=S)N1CCCCCc1nn[nH]n1.

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

The InChIKey is XIOCGKYWYOKXAI-YVLHZVERSA-N. The full InChI is InChI=1S/C22H17F6N5OS3/c23-21(24,25)14-6-12(7-15(9-14)22(26,27)28)13-8-16(36-11-13)10-17-19(34)33(20(35)37-17)5-3-1-2-4-18-29-31-32-30-18/h6-11H,1-5H2,(H,29,30,31,32)/b17-10-.

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

(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one has a molecular weight of 577.60 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-2-sulfanylidene-3-[5-(2H-tetrazol-5-yl)pentyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 58644732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).