methyl N-methyl-N-[[[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate

C33H32F3N7O5S — CID 154036504

About methyl N-methyl-N-[[[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate

methyl N-methyl-N-[[[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate (PubChem CID 154036504) has the molecular formula C33H32F3N7O5S and a molecular weight of 695.72 g/mol. Its IUPAC name is methyl N-methyl-N-[[[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-methyl-N-[[[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
• PubChem CID: 154036504
• Molecular Formula: C33H32F3N7O5S
• Molecular Weight: 695.72 g/mol
• Exact Mass: 695.21
• IUPAC Name: methyl N-methyl-N-[[[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
• SMILES: CCCc1ccc(C)cc1N1C(=O)CSC1=NC(=O)NC(c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)N(C)C(=O)OC
• InChI: InChI=1S/C33H32F3N7O5S/c1-5-6-21-8-7-20(2)17-26(21)43-27(44)18-49-31(43)39-30(45)38-29(41(3)32(46)47-4)23-11-9-22(10-12-23)28-37-19-42(40-28)24-13-15-25(16-14-24)48-33(34,35)36/h7-17,19,29H,5-6,18H2,1-4H3,(H,38,45)
• InChIKey: GUANAGLXMHLSJX-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 131.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.72
LogP ≤ 5	6.64
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-methyl-N-[[[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate?

The IUPAC name of methyl N-methyl-N-[[[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate (CID 154036504) is methyl N-methyl-N-[[[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate.

What is the SMILES notation for methyl N-methyl-N-[[[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate?

The canonical SMILES for methyl N-methyl-N-[[[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate is CCCc1ccc(C)cc1N1C(=O)CSC1=NC(=O)NC(c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)N(C)C(=O)OC.

What is the InChIKey of methyl N-methyl-N-[[[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate?

The InChIKey is GUANAGLXMHLSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O5S/c1-5-6-21-8-7-20(2)17-26(21)43-27(44)18-49-31(43)39-30(45)38-29(41(3)32(46)47-4)23-11-9-22(10-12-23)28-37-19-42(40-28)24-13-15-25(16-14-24)48-33(34,35)36/h7-17,19,29H,5-6,18H2,1-4H3,(H,38,45).

What are the key properties of methyl N-methyl-N-[[[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate?

methyl N-methyl-N-[[[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate has a molecular weight of 695.72 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-methyl-N-[[[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamoylamino]-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 154036504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).