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

C31H29F3N6O4S — CID 155581056

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

(1Z)-1-[3-[5-(dimethylamino)-2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea (PubChem CID 155581056) has the molecular formula C31H29F3N6O4S and a molecular weight of 638.67 g/mol. Its IUPAC name is (1Z)-1-[3-[5-(dimethylamino)-2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-[5-(dimethylamino)-2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea
• PubChem CID: 155581056
• Molecular Formula: C31H29F3N6O4S
• Molecular Weight: 638.67 g/mol
• Exact Mass: 638.19
• IUPAC Name: (1Z)-1-[3-[5-(dimethylamino)-2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea
• SMILES: COCc1ccc(N(C)C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2cn(-c3ccc(OC(F)(F)F)cc3)cn2)cc1C
• InChI: InChI=1S/C31H29F3N6O4S/c1-19-13-20(26-15-39(18-35-26)22-8-10-24(11-9-22)44-31(32,33)34)6-12-25(19)36-29(42)37-30-40(28(41)17-45-30)27-14-23(38(2)3)7-5-21(27)16-43-4/h5-15,18H,16-17H2,1-4H3,(H,36,42)/b37-30-
• InChIKey: SUOVZGZIZFKPMT-ONQIKCEGSA-N
• XLogP: 6.63
• TPSA: 101.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.67
LogP ≤ 5	6.63
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 (1Z)-1-[3-[5-(dimethylamino)-2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea?

The IUPAC name of (1Z)-1-[3-[5-(dimethylamino)-2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea (CID 155581056) is (1Z)-1-[3-[5-(dimethylamino)-2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea.

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

The canonical SMILES for (1Z)-1-[3-[5-(dimethylamino)-2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea is COCc1ccc(N(C)C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2cn(-c3ccc(OC(F)(F)F)cc3)cn2)cc1C.

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

The InChIKey is SUOVZGZIZFKPMT-ONQIKCEGSA-N. The full InChI is InChI=1S/C31H29F3N6O4S/c1-19-13-20(26-15-39(18-35-26)22-8-10-24(11-9-22)44-31(32,33)34)6-12-25(19)36-29(42)37-30-40(28(41)17-45-30)27-14-23(38(2)3)7-5-21(27)16-43-4/h5-15,18H,16-17H2,1-4H3,(H,36,42)/b37-30-.

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

(1Z)-1-[3-[5-(dimethylamino)-2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea has a molecular weight of 638.67 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-[5-(dimethylamino)-2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]urea is sourced from PubChem (CID 155581056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).