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

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

(1Z)-1-[3-(2-ethoxy-5-methylphenyl)-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 155581308) has the molecular formula C28H22F4N6O4S and a molecular weight of 614.58 g/mol. Its IUPAC name is (1Z)-1-[3-(2-ethoxy-5-methylphenyl)-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	(1Z)-1-[3-(2-ethoxy-5-methylphenyl)-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	155581308
Molecular Formula	C28H22F4N6O4S
Molecular Weight	614.58 g/mol
Exact Mass	614.14
IUPAC Name	(1Z)-1-[3-(2-ethoxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILES	CCOc1ccc(C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1F
InChI	InChI=1S/C28H22F4N6O4S/c1-3-41-23-11-4-16(2)12-22(23)38-24(39)14-43-27(38)35-26(40)34-21-10-5-17(13-20(21)29)25-33-15-37(36-25)18-6-8-19(9-7-18)42-28(30,31)32/h4-13,15H,3,14H2,1-2H3,(H,34,40)/b35-27-
InChIKey	GICWDKDZTQICBD-LSWMGQQCSA-N
XLogP	6.35
TPSA	110.94 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.58
LogP ≤ 5	6.35
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[3-(2-ethoxy-5-methylphenyl)-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 (1Z)-1-[3-(2-ethoxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 155581308) is (1Z)-1-[3-(2-ethoxy-5-methylphenyl)-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 (1Z)-1-[3-(2-ethoxy-5-methylphenyl)-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 (1Z)-1-[3-(2-ethoxy-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is CCOc1ccc(C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1F.

What is the InChIKey of (1Z)-1-[3-(2-ethoxy-5-methylphenyl)-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 GICWDKDZTQICBD-LSWMGQQCSA-N. The full InChI is InChI=1S/C28H22F4N6O4S/c1-3-41-23-11-4-16(2)12-22(23)38-24(39)14-43-27(38)35-26(40)34-21-10-5-17(13-20(21)29)25-33-15-37(36-25)18-6-8-19(9-7-18)42-28(30,31)32/h4-13,15H,3,14H2,1-2H3,(H,34,40)/b35-27-.

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

(1Z)-1-[3-(2-ethoxy-5-methylphenyl)-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 614.58 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(2-ethoxy-5-methylphenyl)-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 155581308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).