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

C30H27F4N7O4S — CID 126645573

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

(3Z)-1-[2-fluoro-4-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]phenyl]-3-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 126645573) has the molecular formula C30H27F4N7O4S and a molecular weight of 657.65 g/mol. Its IUPAC name is (3Z)-1-[2-fluoro-4-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]phenyl]-3-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[2-fluoro-4-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]phenyl]-3-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 126645573
• Molecular Formula: C30H27F4N7O4S
• Molecular Weight: 657.65 g/mol
• Exact Mass: 657.18
• IUPAC Name: (3Z)-1-[2-fluoro-4-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]phenyl]-3-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: COCc1ccc(C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(CN(C)c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1F
• InChI: InChI=1S/C30H27F4N7O4S/c1-18-4-6-20(15-44-3)25(12-18)41-26(42)16-46-29(41)37-28(43)36-24-11-5-19(13-23(24)31)14-39(2)27-35-17-40(38-27)21-7-9-22(10-8-21)45-30(32,33)34/h4-13,17H,14-16H2,1-3H3,(H,36,43)/b37-29-
• InChIKey: KMVRFSHBYMCETM-GPFIVKHLSA-N
• XLogP: 6.06
• TPSA: 114.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.65
LogP ≤ 5	6.06
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 (3Z)-1-[2-fluoro-4-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]phenyl]-3-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of (3Z)-1-[2-fluoro-4-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]phenyl]-3-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 126645573) is (3Z)-1-[2-fluoro-4-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]phenyl]-3-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

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

The canonical SMILES for (3Z)-1-[2-fluoro-4-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]phenyl]-3-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is COCc1ccc(C)cc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(CN(C)c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1F.

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

The InChIKey is KMVRFSHBYMCETM-GPFIVKHLSA-N. The full InChI is InChI=1S/C30H27F4N7O4S/c1-18-4-6-20(15-44-3)25(12-18)41-26(42)16-46-29(41)37-28(43)36-24-11-5-19(13-23(24)31)14-39(2)27-35-17-40(38-27)21-7-9-22(10-8-21)45-30(32,33)34/h4-13,17H,14-16H2,1-3H3,(H,36,43)/b37-29-.

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

(3Z)-1-[2-fluoro-4-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]phenyl]-3-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 657.65 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[2-fluoro-4-[[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]phenyl]-3-[3-[2-(methoxymethyl)-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 126645573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).