(1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea

About (1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea

(1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea (PubChem CID 155581502) has the molecular formula C31H29F3N6O3S and a molecular weight of 622.67 g/mol. Its IUPAC name is (1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea.

Molecular Properties

Compound Name	(1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea
PubChem CID	155581502
Molecular Formula	C31H29F3N6O3S
Molecular Weight	622.67 g/mol
Exact Mass	622.20
IUPAC Name	(1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea
SMILES	CC(C)c1ccc(N(C)C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2cn(-c3ccc(OC(F)(F)F)cc3)cn2)cc1
InChI	InChI=1S/C31H29F3N6O3S/c1-19(2)25-14-11-23(38(3)4)15-27(25)40-28(41)17-44-30(40)37-29(42)36-21-7-5-20(6-8-21)26-16-39(18-35-26)22-9-12-24(13-10-22)43-31(32,33)34/h5-16,18-19H,17H2,1-4H3,(H,36,42)/b37-30-
InChIKey	IRQKASNFSFNBFP-ONQIKCEGSA-N
XLogP	7.30
TPSA	92.06 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.67
LogP ≤ 5	7.30
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-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea?

The IUPAC name of (1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea (CID 155581502) is (1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea.

What is the SMILES notation for (1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea?

The canonical SMILES for (1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea is CC(C)c1ccc(N(C)C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2cn(-c3ccc(OC(F)(F)F)cc3)cn2)cc1.

What is the InChIKey of (1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea?

The InChIKey is IRQKASNFSFNBFP-ONQIKCEGSA-N. The full InChI is InChI=1S/C31H29F3N6O3S/c1-19(2)25-14-11-23(38(3)4)15-27(25)40-28(41)17-44-30(40)37-29(42)36-21-7-5-20(6-8-21)26-16-39(18-35-26)22-9-12-24(13-10-22)43-31(32,33)34/h5-16,18-19H,17H2,1-4H3,(H,36,42)/b37-30-.

What are the key properties of (1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea?

(1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea has a molecular weight of 622.67 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea is sourced from PubChem (CID 155581502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).