(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one

C26H26F2N6O2S2 — CID 58643344

About (5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one

(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one (PubChem CID 58643344) has the molecular formula C26H26F2N6O2S2 and a molecular weight of 556.66 g/mol. Its IUPAC name is (5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one
• PubChem CID: 58643344
• Molecular Formula: C26H26F2N6O2S2
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.15
• IUPAC Name: (5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cc(-c3ccc(F)c(F)c3)ccc2OCCN2CCCC2)SC(=S)N1CCCc1nn[nH]n1
• InChI: InChI=1S/C26H26F2N6O2S2/c27-20-7-5-18(15-21(20)28)17-6-8-22(36-13-12-33-9-1-2-10-33)19(14-17)16-23-25(35)34(26(37)38-23)11-3-4-24-29-31-32-30-24/h5-8,14-16H,1-4,9-13H2,(H,29,30,31,32)/b23-16-
• InChIKey: YBSYVIQLLIGHTP-KQWNVCNZSA-N
• XLogP: 4.45
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-5-[[5-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one (CID 58643344) is (5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one is O=C1/C(=C/c2cc(-c3ccc(F)c(F)c3)ccc2OCCN2CCCC2)SC(=S)N1CCCc1nn[nH]n1.

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

The InChIKey is YBSYVIQLLIGHTP-KQWNVCNZSA-N. The full InChI is InChI=1S/C26H26F2N6O2S2/c27-20-7-5-18(15-21(20)28)17-6-8-22(36-13-12-33-9-1-2-10-33)19(14-17)16-23-25(35)34(26(37)38-23)11-3-4-24-29-31-32-30-24/h5-8,14-16H,1-4,9-13H2,(H,29,30,31,32)/b23-16-.

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

(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one has a molecular weight of 556.66 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 58643344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).