(1Z)-1-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]thiourea

C22H19ClF3N7O2S2 — CID 138722038

About (1Z)-1-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]thiourea

(1Z)-1-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]thiourea (PubChem CID 138722038) has the molecular formula C22H19ClF3N7O2S2 and a molecular weight of 570.02 g/mol. Its IUPAC name is (1Z)-1-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]thiourea.

Molecular Properties

• Compound Name: (1Z)-1-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]thiourea
• PubChem CID: 138722038
• Molecular Formula: C22H19ClF3N7O2S2
• Molecular Weight: 570.02 g/mol
• Exact Mass: 569.07
• IUPAC Name: (1Z)-1-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]thiourea
• SMILES: CC(NNC(=S)/N=C1\SCC(=O)N1c1cc(Cl)ccc1OC(F)(F)F)c1ccc(-c2ncn(C)n2)cc1
• InChI: InChI=1S/C22H19ClF3N7O2S2/c1-12(13-3-5-14(6-4-13)19-27-11-32(2)31-19)29-30-20(36)28-21-33(18(34)10-37-21)16-9-15(23)7-8-17(16)35-22(24,25)26/h3-9,11-12,29H,10H2,1-2H3,(H,30,36)/b28-21-
• InChIKey: SUSXITSPVVHIFD-HFTWOUSFSA-N
• XLogP: 4.61
• TPSA: 96.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.02
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]thiourea?

The IUPAC name of (1Z)-1-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]thiourea (CID 138722038) is (1Z)-1-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]thiourea.

What is the SMILES notation for (1Z)-1-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]thiourea?

The canonical SMILES for (1Z)-1-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]thiourea is CC(NNC(=S)/N=C1\SCC(=O)N1c1cc(Cl)ccc1OC(F)(F)F)c1ccc(-c2ncn(C)n2)cc1.

What is the InChIKey of (1Z)-1-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]thiourea?

The InChIKey is SUSXITSPVVHIFD-HFTWOUSFSA-N. The full InChI is InChI=1S/C22H19ClF3N7O2S2/c1-12(13-3-5-14(6-4-13)19-27-11-32(2)31-19)29-30-20(36)28-21-33(18(34)10-37-21)16-9-15(23)7-8-17(16)35-22(24,25)26/h3-9,11-12,29H,10H2,1-2H3,(H,30,36)/b28-21-.

What are the key properties of (1Z)-1-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]thiourea?

(1Z)-1-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]thiourea has a molecular weight of 570.02 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-[5-chloro-2-(trifluoromethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]thiourea is sourced from PubChem (CID 138722038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).