(3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea

C30H24F6N6O3S — CID 90439091

About (3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea

(3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 90439091) has the molecular formula C30H24F6N6O3S and a molecular weight of 662.62 g/mol. Its IUPAC name is (3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 90439091
• Molecular Formula: C30H24F6N6O3S
• Molecular Weight: 662.62 g/mol
• Exact Mass: 662.15
• IUPAC Name: (3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: CC(C)c1cc(F)ccc1N1C(=O)CS/C1=N\C(=O)NC(F)C(F)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C30H24F6N6O3S/c1-16(2)22-13-19(31)7-12-23(22)42-24(43)14-46-29(42)39-28(44)38-26(33)25(32)17-3-5-18(6-4-17)27-37-15-41(40-27)20-8-10-21(11-9-20)45-30(34,35)36/h3-13,15-16,25-26H,14H2,1-2H3,(H,38,44)/b39-29-
• InChIKey: NKGJYRJCTOROPX-RGINJTCGSA-N
• XLogP: 7.25
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.62
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of (3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 90439091) is (3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea.

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

The canonical SMILES for (3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is CC(C)c1cc(F)ccc1N1C(=O)CS/C1=N\C(=O)NC(F)C(F)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is NKGJYRJCTOROPX-RGINJTCGSA-N. The full InChI is InChI=1S/C30H24F6N6O3S/c1-16(2)22-13-19(31)7-12-23(22)42-24(43)14-46-29(42)39-28(44)38-26(33)25(32)17-3-5-18(6-4-17)27-37-15-41(40-27)20-8-10-21(11-9-20)45-30(34,35)36/h3-13,15-16,25-26H,14H2,1-2H3,(H,38,44)/b39-29-.

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

(3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 662.62 g/mol, XLogP of 7.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[1,2-difluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[3-(4-fluoro-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 90439091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).