(3Z)-1-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[2-(1-methoxyethyl)-4-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea

C28H23F4N7O3S — CID 155580356

About (3Z)-1-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[2-(1-methoxyethyl)-4-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea

(3Z)-1-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[2-(1-methoxyethyl)-4-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 155580356) has the molecular formula C28H23F4N7O3S and a molecular weight of 613.60 g/mol. Its IUPAC name is (3Z)-1-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[2-(1-methoxyethyl)-4-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[2-(1-methoxyethyl)-4-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 155580356
• Molecular Formula: C28H23F4N7O3S
• Molecular Weight: 613.60 g/mol
• Exact Mass: 613.15
• IUPAC Name: (3Z)-1-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[2-(1-methoxyethyl)-4-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: COC(C)c1cc(C)ccc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cn3)n2)cc1F
• InChI: InChI=1S/C28H23F4N7O3S/c1-15-4-8-22(19(10-15)16(2)42-3)39-24(40)13-43-27(39)36-26(41)35-21-7-5-17(11-20(21)29)25-34-14-38(37-25)23-9-6-18(12-33-23)28(30,31)32/h4-12,14,16H,13H2,1-3H3,(H,35,41)/b36-27-
• InChIKey: ZFKXXSJPNQVUIN-RLANJUCJSA-N
• XLogP: 6.17
• TPSA: 114.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.60
LogP ≤ 5	6.17
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 (3Z)-1-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[2-(1-methoxyethyl)-4-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of (3Z)-1-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[2-(1-methoxyethyl)-4-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 155580356) is (3Z)-1-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[2-(1-methoxyethyl)-4-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

What is the SMILES notation for (3Z)-1-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[2-(1-methoxyethyl)-4-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The canonical SMILES for (3Z)-1-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[2-(1-methoxyethyl)-4-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is COC(C)c1cc(C)ccc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cn3)n2)cc1F.

What is the InChIKey of (3Z)-1-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[2-(1-methoxyethyl)-4-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The InChIKey is ZFKXXSJPNQVUIN-RLANJUCJSA-N. The full InChI is InChI=1S/C28H23F4N7O3S/c1-15-4-8-22(19(10-15)16(2)42-3)39-24(40)13-43-27(39)36-26(41)35-21-7-5-17(11-20(21)29)25-34-14-38(37-25)23-9-6-18(12-33-23)28(30,31)32/h4-12,14,16H,13H2,1-3H3,(H,35,41)/b36-27-.

What are the key properties of (3Z)-1-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[2-(1-methoxyethyl)-4-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

(3Z)-1-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[2-(1-methoxyethyl)-4-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 613.60 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[2-fluoro-4-[1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]phenyl]-3-[3-[2-(1-methoxyethyl)-4-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 155580356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).