(1Z)-1-[3-[2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea

C30H26F5N7O3S2 — CID 138722194

About (1Z)-1-[3-[2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea

(1Z)-1-[3-[2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea (PubChem CID 138722194) has the molecular formula C30H26F5N7O3S2 and a molecular weight of 691.71 g/mol. Its IUPAC name is (1Z)-1-[3-[2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea.

Molecular Properties

• Compound Name: (1Z)-1-[3-[2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea
• PubChem CID: 138722194
• Molecular Formula: C30H26F5N7O3S2
• Molecular Weight: 691.71 g/mol
• Exact Mass: 691.15
• IUPAC Name: (1Z)-1-[3-[2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea
• SMILES: COCc1ccccc1N1C(=O)CS/C1=N\C(=S)NNC(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C30H26F5N7O3S2/c1-18(38-39-27(46)37-28-42(25(43)16-47-28)24-6-4-3-5-21(24)15-44-2)19-7-9-20(10-8-19)26-36-17-41(40-26)22-11-13-23(14-12-22)45-30(34,35)29(31,32)33/h3-14,17-18,38H,15-16H2,1-2H3,(H,39,46)/b37-28-
• InChIKey: CMVZETVEGYGDNE-FSUXQIQLSA-N
• XLogP: 6.19
• TPSA: 105.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.71
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[3-[2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea?

The IUPAC name of (1Z)-1-[3-[2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea (CID 138722194) is (1Z)-1-[3-[2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea.

What is the SMILES notation for (1Z)-1-[3-[2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea?

The canonical SMILES for (1Z)-1-[3-[2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea is COCc1ccccc1N1C(=O)CS/C1=N\C(=S)NNC(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1.

What is the InChIKey of (1Z)-1-[3-[2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea?

The InChIKey is CMVZETVEGYGDNE-FSUXQIQLSA-N. The full InChI is InChI=1S/C30H26F5N7O3S2/c1-18(38-39-27(46)37-28-42(25(43)16-47-28)24-6-4-3-5-21(24)15-44-2)19-7-9-20(10-8-19)26-36-17-41(40-26)22-11-13-23(14-12-22)45-30(34,35)29(31,32)33/h3-14,17-18,38H,15-16H2,1-2H3,(H,39,46)/b37-28-.

What are the key properties of (1Z)-1-[3-[2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea?

(1Z)-1-[3-[2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea has a molecular weight of 691.71 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-[2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylamino]thiourea is sourced from PubChem (CID 138722194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).