(2S)-3-(4-ethoxyphenyl)-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione

C30H28F3N5O5S — CID 98527293

About (2S)-3-(4-ethoxyphenyl)-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione

(2S)-3-(4-ethoxyphenyl)-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione (PubChem CID 98527293) has the molecular formula C30H28F3N5O5S and a molecular weight of 627.65 g/mol. Its IUPAC name is (2S)-3-(4-ethoxyphenyl)-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione.

Molecular Properties

• Compound Name: (2S)-3-(4-ethoxyphenyl)-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
• PubChem CID: 98527293
• Molecular Formula: C30H28F3N5O5S
• Molecular Weight: 627.65 g/mol
• Exact Mass: 627.18
• IUPAC Name: (2S)-3-(4-ethoxyphenyl)-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
• SMILES: CCOc1ccc(N2C(=O)CS[C@@]23C(=O)N(CN2CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC2)c2ccccc23)cc1
• InChI: InChI=1S/C30H28F3N5O5S/c1-2-43-22-10-8-21(9-11-22)37-27(39)18-44-29(37)23-5-3-4-6-24(23)36(28(29)40)19-34-13-15-35(16-14-34)25-12-7-20(30(31,32)33)17-26(25)38(41)42/h3-12,17H,2,13-16,18-19H2,1H3/t29-/m0/s1
• InChIKey: FZWBLZCVVCRJGB-LJAQVGFWSA-N
• XLogP: 5.07
• TPSA: 99.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.65
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-ethoxyphenyl)-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?

The IUPAC name of (2S)-3-(4-ethoxyphenyl)-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione (CID 98527293) is (2S)-3-(4-ethoxyphenyl)-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione.

What is the SMILES notation for (2S)-3-(4-ethoxyphenyl)-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?

The canonical SMILES for (2S)-3-(4-ethoxyphenyl)-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione is CCOc1ccc(N2C(=O)CS[C@@]23C(=O)N(CN2CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC2)c2ccccc23)cc1.

What is the InChIKey of (2S)-3-(4-ethoxyphenyl)-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?

The InChIKey is FZWBLZCVVCRJGB-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H28F3N5O5S/c1-2-43-22-10-8-21(9-11-22)37-27(39)18-44-29(37)23-5-3-4-6-24(23)36(28(29)40)19-34-13-15-35(16-14-34)25-12-7-20(30(31,32)33)17-26(25)38(41)42/h3-12,17H,2,13-16,18-19H2,1H3/t29-/m0/s1.

What are the key properties of (2S)-3-(4-ethoxyphenyl)-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?

(2S)-3-(4-ethoxyphenyl)-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione has a molecular weight of 627.65 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(4-ethoxyphenyl)-1'-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione is sourced from PubChem (CID 98527293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).