(1Z)-1-[3-[5-(dimethylamino)-4-fluoro-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]urea

C30H25F5N6O4S — CID 155580968

About (1Z)-1-[3-[5-(dimethylamino)-4-fluoro-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]urea

(1Z)-1-[3-[5-(dimethylamino)-4-fluoro-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]urea (PubChem CID 155580968) has the molecular formula C30H25F5N6O4S and a molecular weight of 660.63 g/mol. Its IUPAC name is (1Z)-1-[3-[5-(dimethylamino)-4-fluoro-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-[5-(dimethylamino)-4-fluoro-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]urea
• PubChem CID: 155580968
• Molecular Formula: C30H25F5N6O4S
• Molecular Weight: 660.63 g/mol
• Exact Mass: 660.16
• IUPAC Name: (1Z)-1-[3-[5-(dimethylamino)-4-fluoro-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]urea
• SMILES: CC(C)c1cc(F)c(N(C)C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)cc1F
• InChI: InChI=1S/C30H25F5N6O4S/c1-15(2)19-12-21(32)24(40(3)4)13-23(19)41-25(42)14-46-29(41)37-28(43)36-22-10-7-17(11-20(22)31)27-39-38-26(44-27)16-5-8-18(9-6-16)45-30(33,34)35/h5-13,15H,14H2,1-4H3,(H,36,43)/b37-29-
• InChIKey: XNEOIZPOWXFMAV-GPFIVKHLSA-N
• XLogP: 7.44
• TPSA: 113.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.63
LogP ≤ 5	7.44
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 (1Z)-1-[3-[5-(dimethylamino)-4-fluoro-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]urea?

The IUPAC name of (1Z)-1-[3-[5-(dimethylamino)-4-fluoro-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]urea (CID 155580968) is (1Z)-1-[3-[5-(dimethylamino)-4-fluoro-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]urea.

What is the SMILES notation for (1Z)-1-[3-[5-(dimethylamino)-4-fluoro-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]urea?

The canonical SMILES for (1Z)-1-[3-[5-(dimethylamino)-4-fluoro-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]urea is CC(C)c1cc(F)c(N(C)C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)cc1F.

What is the InChIKey of (1Z)-1-[3-[5-(dimethylamino)-4-fluoro-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]urea?

The InChIKey is XNEOIZPOWXFMAV-GPFIVKHLSA-N. The full InChI is InChI=1S/C30H25F5N6O4S/c1-15(2)19-12-21(32)24(40(3)4)13-23(19)41-25(42)14-46-29(41)37-28(43)36-22-10-7-17(11-20(22)31)27-39-38-26(44-27)16-5-8-18(9-6-16)45-30(33,34)35/h5-13,15H,14H2,1-4H3,(H,36,43)/b37-29-.

What are the key properties of (1Z)-1-[3-[5-(dimethylamino)-4-fluoro-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]urea?

(1Z)-1-[3-[5-(dimethylamino)-4-fluoro-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]urea has a molecular weight of 660.63 g/mol, XLogP of 7.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-[5-(dimethylamino)-4-fluoro-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]urea is sourced from PubChem (CID 155580968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).