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

C28H26F6N6O3S2 — CID 58643210

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

(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one (PubChem CID 58643210) has the molecular formula C28H26F6N6O3S2 and a molecular weight of 672.68 g/mol. Its IUPAC name is (5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one
• PubChem CID: 58643210
• Molecular Formula: C28H26F6N6O3S2
• Molecular Weight: 672.68 g/mol
• Exact Mass: 672.14
• IUPAC Name: (5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccc(OCCN3CCOCC3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)SC(=S)N1CCCc1nn[nH]n1
• InChI: InChI=1S/C28H26F6N6O3S2/c29-27(30,31)19-14-18(15-20(16-19)28(32,33)34)21-12-17(3-4-22(21)43-11-8-39-6-9-42-10-7-39)13-23-25(41)40(26(44)45-23)5-1-2-24-35-37-38-36-24/h3-4,12-16H,1-2,5-11H2,(H,35,36,37,38)/b23-13-
• InChIKey: SWZFZJCKSDWNFE-QRVIBDJDSA-N
• XLogP: 5.45
• TPSA: 96.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.68
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one (CID 58643210) is (5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-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-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(OCCN3CCOCC3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)SC(=S)N1CCCc1nn[nH]n1.

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

The InChIKey is SWZFZJCKSDWNFE-QRVIBDJDSA-N. The full InChI is InChI=1S/C28H26F6N6O3S2/c29-27(30,31)19-14-18(15-20(16-19)28(32,33)34)21-12-17(3-4-22(21)43-11-8-39-6-9-42-10-7-39)13-23-25(41)40(26(44)45-23)5-1-2-24-35-37-38-36-24/h3-4,12-16H,1-2,5-11H2,(H,35,36,37,38)/b23-13-.

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

(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one has a molecular weight of 672.68 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 58643210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).