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

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

(1Z)-1-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]phenyl]urea (PubChem CID 155581364) has the molecular formula C29H25F3N6O3S and a molecular weight of 594.62 g/mol. Its IUPAC name is (1Z)-1-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]phenyl]urea.

Molecular Properties

Compound Name	(1Z)-1-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]phenyl]urea
PubChem CID	155581364
Molecular Formula	C29H25F3N6O3S
Molecular Weight	594.62 g/mol
Exact Mass	594.17
IUPAC Name	(1Z)-1-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]phenyl]urea
SMILES	COC(C)c1ccc(C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2cn(-c3ccc(C(F)(F)F)cn3)cn2)cc1
InChI	InChI=1S/C29H25F3N6O3S/c1-17-4-10-22(18(2)41-3)24(12-17)38-26(39)15-42-28(38)36-27(40)35-21-8-5-19(6-9-21)23-14-37(16-34-23)25-11-7-20(13-33-25)29(30,31)32/h4-14,16,18H,15H2,1-3H3,(H,35,40)/b36-28-
InChIKey	ONEXZEOSENMKNL-DKJXEYTPSA-N
XLogP	6.64
TPSA	101.71 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.62
LogP ≤ 5	6.64
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'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (1Z)-1-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]phenyl]urea (CID 155581364) is (1Z)-1-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]phenyl]urea.

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

The canonical SMILES for (1Z)-1-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]phenyl]urea is COC(C)c1ccc(C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2cn(-c3ccc(C(F)(F)F)cn3)cn2)cc1.

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

The InChIKey is ONEXZEOSENMKNL-DKJXEYTPSA-N. The full InChI is InChI=1S/C29H25F3N6O3S/c1-17-4-10-22(18(2)41-3)24(12-17)38-26(39)15-42-28(38)36-27(40)35-21-8-5-19(6-9-21)23-14-37(16-34-23)25-11-7-20(13-33-25)29(30,31)32/h4-14,16,18H,15H2,1-3H3,(H,35,40)/b36-28-.

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

(1Z)-1-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]phenyl]urea has a molecular weight of 594.62 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-[2-(1-methoxyethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[5-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]phenyl]urea is sourced from PubChem (CID 155581364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).