1-[3-[5-chloro-2-(phenylmethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

C33H23ClF4N6O4S — CID 172773806

About 1-[3-[5-chloro-2-(phenylmethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

1-[3-[5-chloro-2-(phenylmethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 172773806) has the molecular formula C33H23ClF4N6O4S and a molecular weight of 711.10 g/mol. Its IUPAC name is 1-[3-[5-chloro-2-(phenylmethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[5-chloro-2-(phenylmethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• PubChem CID: 172773806
• Molecular Formula: C33H23ClF4N6O4S
• Molecular Weight: 711.10 g/mol
• Exact Mass: 710.11
• IUPAC Name: 1-[3-[5-chloro-2-(phenylmethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• SMILES: O=C(N=C1SCC(=O)N1c1cc(Cl)ccc1COCc1ccccc1)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1F
• InChI: InChI=1S/C33H23ClF4N6O4S/c34-23-8-6-22(17-47-16-20-4-2-1-3-5-20)28(15-23)44-29(45)18-49-32(44)41-31(46)40-27-13-7-21(14-26(27)35)30-39-19-43(42-30)24-9-11-25(12-10-24)48-33(36,37)38/h1-15,19H,16-18H2,(H,40,46)
• InChIKey: NHUNQUDSZUSOOL-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.10
LogP ≤ 5	8.01
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-[3-[5-chloro-2-(phenylmethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The IUPAC name of 1-[3-[5-chloro-2-(phenylmethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 172773806) is 1-[3-[5-chloro-2-(phenylmethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

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

The canonical SMILES for 1-[3-[5-chloro-2-(phenylmethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is O=C(N=C1SCC(=O)N1c1cc(Cl)ccc1COCc1ccccc1)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1F.

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

The InChIKey is NHUNQUDSZUSOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23ClF4N6O4S/c34-23-8-6-22(17-47-16-20-4-2-1-3-5-20)28(15-23)44-29(45)18-49-32(44)41-31(46)40-27-13-7-21(14-26(27)35)30-39-19-43(42-30)24-9-11-25(12-10-24)48-33(36,37)38/h1-15,19H,16-18H2,(H,40,46).

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

1-[3-[5-chloro-2-(phenylmethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 711.10 g/mol, XLogP of 8.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-chloro-2-(phenylmethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 172773806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).