1-[(Z)-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea

C32H28F3N7O3S2 — CID 118909730

About 1-[(Z)-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea

1-[(Z)-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea (PubChem CID 118909730) has the molecular formula C32H28F3N7O3S2 and a molecular weight of 679.75 g/mol. Its IUPAC name is 1-[(Z)-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(Z)-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea
• PubChem CID: 118909730
• Molecular Formula: C32H28F3N7O3S2
• Molecular Weight: 679.75 g/mol
• Exact Mass: 679.16
• IUPAC Name: 1-[(Z)-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea
• SMILES: CCc1ccc(C)cc1N1C(=O)CS/C1=N\C(=S)NC(=O)NC1Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2C1
• InChI: InChI=1S/C32H28F3N7O3S2/c1-3-19-5-4-18(2)12-26(19)42-27(43)16-47-31(42)39-30(46)38-29(44)37-23-14-20-6-7-21(13-22(20)15-23)28-36-17-41(40-28)24-8-10-25(11-9-24)45-32(33,34)35/h4-13,17,23H,3,14-16H2,1-2H3,(H2,37,38,44,46)/b39-31-
• InChIKey: HPUHHPYGEAECJL-RZLPTWENSA-N
• XLogP: 5.89
• TPSA: 113.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.75
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea?

The IUPAC name of 1-[(Z)-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea (CID 118909730) is 1-[(Z)-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea.

What is the SMILES notation for 1-[(Z)-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea?

The canonical SMILES for 1-[(Z)-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea is CCc1ccc(C)cc1N1C(=O)CS/C1=N\C(=S)NC(=O)NC1Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2C1.

What is the InChIKey of 1-[(Z)-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea?

The InChIKey is HPUHHPYGEAECJL-RZLPTWENSA-N. The full InChI is InChI=1S/C32H28F3N7O3S2/c1-3-19-5-4-18(2)12-26(19)42-27(43)16-47-31(42)39-30(46)38-29(44)37-23-14-20-6-7-21(13-22(20)15-23)28-36-17-41(40-28)24-8-10-25(11-9-24)45-32(33,34)35/h4-13,17,23H,3,14-16H2,1-2H3,(H2,37,38,44,46)/b39-31-.

What are the key properties of 1-[(Z)-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea?

1-[(Z)-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea has a molecular weight of 679.75 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[3-(2-ethyl-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]carbamothioyl]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea is sourced from PubChem (CID 118909730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).