2-[hydroxy-[4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]methyl]imino-3-[2-(methoxymethyl)-5-methylphenyl]-1,3-thiazolidin-4-one

C30H29F3N6O4S — CID 171924818

About 2-[hydroxy-[4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]methyl]imino-3-[2-(methoxymethyl)-5-methylphenyl]-1,3-thiazolidin-4-one

2-[hydroxy-[4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]methyl]imino-3-[2-(methoxymethyl)-5-methylphenyl]-1,3-thiazolidin-4-one (PubChem CID 171924818) has the molecular formula C30H29F3N6O4S and a molecular weight of 626.66 g/mol. Its IUPAC name is 2-[hydroxy-[4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]methyl]imino-3-[2-(methoxymethyl)-5-methylphenyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[hydroxy-[4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]methyl]imino-3-[2-(methoxymethyl)-5-methylphenyl]-1,3-thiazolidin-4-one
• PubChem CID: 171924818
• Molecular Formula: C30H29F3N6O4S
• Molecular Weight: 626.66 g/mol
• Exact Mass: 626.19
• IUPAC Name: 2-[hydroxy-[4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]methyl]imino-3-[2-(methoxymethyl)-5-methylphenyl]-1,3-thiazolidin-4-one
• SMILES: COCc1ccc(C)cc1N1C(=O)CSC1=NC(O)Nc1ccc(CCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C30H29F3N6O4S/c1-19-3-7-21(16-42-2)25(15-19)39-27(40)17-44-29(39)36-28(41)35-22-8-4-20(5-9-22)6-14-26-34-18-38(37-26)23-10-12-24(13-11-23)43-30(31,32)33/h3-5,7-13,15,18,28,35,41H,6,14,16-17H2,1-2H3
• InChIKey: ZAKTZHNCOXJNCZ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 114.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.66
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]methyl]imino-3-[2-(methoxymethyl)-5-methylphenyl]-1,3-thiazolidin-4-one?

The IUPAC name of 2-[hydroxy-[4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]methyl]imino-3-[2-(methoxymethyl)-5-methylphenyl]-1,3-thiazolidin-4-one (CID 171924818) is 2-[hydroxy-[4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]methyl]imino-3-[2-(methoxymethyl)-5-methylphenyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-[hydroxy-[4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]methyl]imino-3-[2-(methoxymethyl)-5-methylphenyl]-1,3-thiazolidin-4-one?

The canonical SMILES for 2-[hydroxy-[4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]methyl]imino-3-[2-(methoxymethyl)-5-methylphenyl]-1,3-thiazolidin-4-one is COCc1ccc(C)cc1N1C(=O)CSC1=NC(O)Nc1ccc(CCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 2-[hydroxy-[4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]methyl]imino-3-[2-(methoxymethyl)-5-methylphenyl]-1,3-thiazolidin-4-one?

The InChIKey is ZAKTZHNCOXJNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O4S/c1-19-3-7-21(16-42-2)25(15-19)39-27(40)17-44-29(39)36-28(41)35-22-8-4-20(5-9-22)6-14-26-34-18-38(37-26)23-10-12-24(13-11-23)43-30(31,32)33/h3-5,7-13,15,18,28,35,41H,6,14,16-17H2,1-2H3.

What are the key properties of 2-[hydroxy-[4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]methyl]imino-3-[2-(methoxymethyl)-5-methylphenyl]-1,3-thiazolidin-4-one?

2-[hydroxy-[4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]methyl]imino-3-[2-(methoxymethyl)-5-methylphenyl]-1,3-thiazolidin-4-one has a molecular weight of 626.66 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[4-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]anilino]methyl]imino-3-[2-(methoxymethyl)-5-methylphenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 171924818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).