1-[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea

C32H29F3N6O3S — CID 147058634

About 1-[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea

1-[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea (PubChem CID 147058634) has the molecular formula C32H29F3N6O3S and a molecular weight of 634.68 g/mol. Its IUPAC name is 1-[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-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-[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea
• PubChem CID: 147058634
• Molecular Formula: C32H29F3N6O3S
• Molecular Weight: 634.68 g/mol
• Exact Mass: 634.20
• IUPAC Name: 1-[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea
• SMILES: Cc1ccc(N2C(=O)CSC2=NC(=O)NC2Cc3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3C2)c(C(C)C)c1
• InChI: InChI=1S/C32H29F3N6O3S/c1-18(2)26-12-19(3)4-11-27(26)41-28(42)16-45-31(41)38-30(43)37-23-14-20-5-6-21(13-22(20)15-23)29-36-17-40(39-29)24-7-9-25(10-8-24)44-32(33,34)35/h4-13,17-18,23H,14-16H2,1-3H3,(H,37,43)
• InChIKey: BCSWSSMVRYZXFM-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.68
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 1-[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-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-[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea (CID 147058634) is 1-[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-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-[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-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-[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-2-yl]urea is Cc1ccc(N2C(=O)CSC2=NC(=O)NC2Cc3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3C2)c(C(C)C)c1.

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

The InChIKey is BCSWSSMVRYZXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O3S/c1-18(2)26-12-19(3)4-11-27(26)41-28(42)16-45-31(41)38-30(43)37-23-14-20-5-6-21(13-22(20)15-23)29-36-17-40(39-29)24-7-9-25(10-8-24)44-32(33,34)35/h4-13,17-18,23H,14-16H2,1-3H3,(H,37,43).

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

1-[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-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 634.68 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-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 147058634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).