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

C30H28F3N7O4S — CID 155580409

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

(1Z)-1-[3-[5-(dimethylamino)-2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea (PubChem CID 155580409) has the molecular formula C30H28F3N7O4S and a molecular weight of 639.66 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-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-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-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea
• PubChem CID: 155580409
• Molecular Formula: C30H28F3N7O4S
• Molecular Weight: 639.66 g/mol
• Exact Mass: 639.19
• IUPAC Name: (1Z)-1-[3-[5-(dimethylamino)-2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea
• SMILES: COCc1ccc(N(C)C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-n2cnc(-c3ccc(OC(F)(F)F)cc3)n2)cc1C
• InChI: InChI=1S/C30H28F3N7O4S/c1-18-13-22(39-17-34-27(37-39)19-6-10-23(11-7-19)44-30(31,32)33)9-12-24(18)35-28(42)36-29-40(26(41)16-45-29)25-14-21(38(2)3)8-5-20(25)15-43-4/h5-14,17H,15-16H2,1-4H3,(H,35,42)/b36-29-
• InChIKey: LGQJNSRQLJRURN-JTHRFTPNSA-N
• XLogP: 6.02
• TPSA: 114.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.66
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-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-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea (CID 155580409) is (1Z)-1-[3-[5-(dimethylamino)-2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-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-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-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-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea is COCc1ccc(N(C)C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-n2cnc(-c3ccc(OC(F)(F)F)cc3)n2)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-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea?

The InChIKey is LGQJNSRQLJRURN-JTHRFTPNSA-N. The full InChI is InChI=1S/C30H28F3N7O4S/c1-18-13-22(39-17-34-27(37-39)19-6-10-23(11-7-19)44-30(31,32)33)9-12-24(18)35-28(42)36-29-40(26(41)16-45-29)25-14-21(38(2)3)8-5-20(25)15-43-4/h5-14,17H,15-16H2,1-4H3,(H,35,42)/b36-29-.

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-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea?

(1Z)-1-[3-[5-(dimethylamino)-2-(methoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]-3-[2-methyl-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea has a molecular weight of 639.66 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]phenyl]urea is sourced from PubChem (CID 155580409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).