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

C29H23F4N5O5S — CID 155580917

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

(3Z)-1-[2-fluoro-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-3-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 155580917) has the molecular formula C29H23F4N5O5S and a molecular weight of 629.59 g/mol. Its IUPAC name is (3Z)-1-[2-fluoro-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-3-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[2-fluoro-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-3-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 155580917
• Molecular Formula: C29H23F4N5O5S
• Molecular Weight: 629.59 g/mol
• Exact Mass: 629.14
• IUPAC Name: (3Z)-1-[2-fluoro-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-3-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: COC(C)c1ccc(C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1F
• InChI: InChI=1S/C29H23F4N5O5S/c1-15-4-10-20(16(2)41-3)23(12-15)38-24(39)14-44-28(38)36-27(40)34-22-11-7-18(13-21(22)30)26-35-25(37-43-26)17-5-8-19(9-6-17)42-29(31,32)33/h4-13,16H,14H2,1-3H3,(H,34,40)/b36-28-
• InChIKey: KTTRUWWAURNKMR-DKJXEYTPSA-N
• XLogP: 7.13
• TPSA: 119.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.59
LogP ≤ 5	7.13
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-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-3-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of (3Z)-1-[2-fluoro-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-3-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 155580917) is (3Z)-1-[2-fluoro-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-3-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

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

The canonical SMILES for (3Z)-1-[2-fluoro-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-3-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is COC(C)c1ccc(C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1F.

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

The InChIKey is KTTRUWWAURNKMR-DKJXEYTPSA-N. The full InChI is InChI=1S/C29H23F4N5O5S/c1-15-4-10-20(16(2)41-3)23(12-15)38-24(39)14-44-28(38)36-27(40)34-22-11-7-18(13-21(22)30)26-35-25(37-43-26)17-5-8-19(9-6-17)42-29(31,32)33/h4-13,16H,14H2,1-3H3,(H,34,40)/b36-28-.

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

(3Z)-1-[2-fluoro-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-3-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 629.59 g/mol, XLogP of 7.13, 7 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-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-3-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 155580917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).