1-[2-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]phenyl]-3-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea

C29H25ClF3N7O4S — CID 154520461

About 1-[2-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]phenyl]-3-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea

1-[2-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]phenyl]-3-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 154520461) has the molecular formula C29H25ClF3N7O4S and a molecular weight of 660.08 g/mol. Its IUPAC name is 1-[2-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]phenyl]-3-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]phenyl]-3-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 154520461
• Molecular Formula: C29H25ClF3N7O4S
• Molecular Weight: 660.08 g/mol
• Exact Mass: 659.13
• IUPAC Name: 1-[2-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]phenyl]-3-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: COCc1ccc(C)cc1N1C(=O)CSC1=NC(=O)Nc1ccc(NCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1Cl
• InChI: InChI=1S/C29H25ClF3N7O4S/c1-17-3-4-18(14-43-2)24(11-17)40-26(41)15-45-28(40)37-27(42)36-23-10-5-19(12-22(23)30)34-13-25-35-16-39(38-25)20-6-8-21(9-7-20)44-29(31,32)33/h3-12,16,34H,13-15H2,1-2H3,(H,36,42)
• InChIKey: OMCANCUTCCHIES-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 122.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.08
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]phenyl]-3-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of 1-[2-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]phenyl]-3-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 154520461) is 1-[2-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]phenyl]-3-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

What is the SMILES notation for 1-[2-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]phenyl]-3-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The canonical SMILES for 1-[2-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]phenyl]-3-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is COCc1ccc(C)cc1N1C(=O)CSC1=NC(=O)Nc1ccc(NCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1Cl.

What is the InChIKey of 1-[2-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]phenyl]-3-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The InChIKey is OMCANCUTCCHIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3N7O4S/c1-17-3-4-18(14-43-2)24(11-17)40-26(41)15-45-28(40)37-27(42)36-23-10-5-19(12-22(23)30)34-13-25-35-16-39(38-25)20-6-8-21(9-7-20)44-29(31,32)33/h3-12,16,34H,13-15H2,1-2H3,(H,36,42).

What are the key properties of 1-[2-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]phenyl]-3-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

1-[2-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]phenyl]-3-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 660.08 g/mol, XLogP of 6.55, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]phenyl]-3-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 154520461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).