1-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea

C29H20F7N5O4S2 — CID 172799288

About 1-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea

1-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 172799288) has the molecular formula C29H20F7N5O4S2 and a molecular weight of 699.63 g/mol. Its IUPAC name is 1-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 172799288
• Molecular Formula: C29H20F7N5O4S2
• Molecular Weight: 699.63 g/mol
• Exact Mass: 699.08
• IUPAC Name: 1-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: Cc1ccc(COCC(F)(F)F)c(N2C(=O)CSC2=NC(=O)Nc2ccc(-c3nnc(-c4ccc(OC(F)(F)F)cc4)s3)cc2F)c1
• InChI: InChI=1S/C29H20F7N5O4S2/c1-15-2-3-18(12-44-14-28(31,32)33)22(10-15)41-23(42)13-46-27(41)38-26(43)37-21-9-6-17(11-20(21)30)25-40-39-24(47-25)16-4-7-19(8-5-16)45-29(34,35)36/h2-11H,12-14H2,1H3,(H,37,43)
• InChIKey: QQFARNYDYGBLIM-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 106.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.63
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of 1-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 172799288) is 1-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

What is the SMILES notation for 1-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The canonical SMILES for 1-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is Cc1ccc(COCC(F)(F)F)c(N2C(=O)CSC2=NC(=O)Nc2ccc(-c3nnc(-c4ccc(OC(F)(F)F)cc4)s3)cc2F)c1.

What is the InChIKey of 1-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The InChIKey is QQFARNYDYGBLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F7N5O4S2/c1-15-2-3-18(12-44-14-28(31,32)33)22(10-15)41-23(42)13-46-27(41)38-26(43)37-21-9-6-17(11-20(21)30)25-40-39-24(47-25)16-4-7-19(8-5-16)45-29(34,35)36/h2-11H,12-14H2,1H3,(H,37,43).

What are the key properties of 1-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

1-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 699.63 g/mol, XLogP of 7.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 172799288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).