(1Z)-1-[3-[5-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]methyl]urea

C29H22F6N6O5S — CID 137374360

About (1Z)-1-[3-[5-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]methyl]urea

(1Z)-1-[3-[5-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]methyl]urea (PubChem CID 137374360) has the molecular formula C29H22F6N6O5S and a molecular weight of 680.59 g/mol. Its IUPAC name is (1Z)-1-[3-[5-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]methyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-[5-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]methyl]urea
• PubChem CID: 137374360
• Molecular Formula: C29H22F6N6O5S
• Molecular Weight: 680.59 g/mol
• Exact Mass: 680.13
• IUPAC Name: (1Z)-1-[3-[5-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]methyl]urea
• SMILES: COc1ccc(CC(F)(F)F)c(N2C(=O)CS/C2=N\C(=O)NCOc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C29H22F6N6O5S/c1-44-22-9-4-18(13-28(30,31)32)23(12-22)41-24(42)14-47-27(41)38-26(43)37-16-45-20-7-2-17(3-8-20)25-36-15-40(39-25)19-5-10-21(11-6-19)46-29(33,34)35/h2-12,15H,13-14,16H2,1H3,(H,37,43)/b38-27-
• InChIKey: XDWYCDKUFJAOMA-SPKJYZRXSA-N
• XLogP: 6.13
• TPSA: 120.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.59
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'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 (1Z)-1-[3-[5-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]methyl]urea?

The IUPAC name of (1Z)-1-[3-[5-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]methyl]urea (CID 137374360) is (1Z)-1-[3-[5-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]methyl]urea.

What is the SMILES notation for (1Z)-1-[3-[5-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]methyl]urea?

The canonical SMILES for (1Z)-1-[3-[5-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]methyl]urea is COc1ccc(CC(F)(F)F)c(N2C(=O)CS/C2=N\C(=O)NCOc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of (1Z)-1-[3-[5-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]methyl]urea?

The InChIKey is XDWYCDKUFJAOMA-SPKJYZRXSA-N. The full InChI is InChI=1S/C29H22F6N6O5S/c1-44-22-9-4-18(13-28(30,31)32)23(12-22)41-24(42)14-47-27(41)38-26(43)37-16-45-20-7-2-17(3-8-20)25-36-15-40(39-25)19-5-10-21(11-6-19)46-29(33,34)35/h2-12,15H,13-14,16H2,1H3,(H,37,43)/b38-27-.

What are the key properties of (1Z)-1-[3-[5-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]methyl]urea?

(1Z)-1-[3-[5-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]methyl]urea has a molecular weight of 680.59 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-[5-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]methyl]urea is sourced from PubChem (CID 137374360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).