3-(3-chloro-4-fluorophenyl)-5'-nitro-1,1-dioxo-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione

C24H14ClF4N3O6S — CID 46938696

IUPAC3-(3-chloro-4-fluorophenyl)-5'-nitro-1,1-dioxo-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
SMILESO=C1CS(=O)(=O)C2(C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccc([N+](=O)[O-])cc32)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C24H14ClF4N3O6S/c25-18-10-15(4-6-19(18)26)31-21(33)12-39(37,38)23(31)17-9-16(32(35)36)5-7-20(17)30(22(23)34)11-13-2-1-3-14(8-13)24(27,28)29/h1-10H,11-12H2
InChIKeyCIJVIAAWAHEHMT-UHFFFAOYSA-N
MW583.90 g/mol
LogP4.57
Rot. Bonds4

About 3-(3-chloro-4-fluorophenyl)-5'-nitro-1,1-dioxo-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione

3-(3-chloro-4-fluorophenyl)-5'-nitro-1,1-dioxo-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione (PubChem CID 46938696) has the molecular formula C24H14ClF4N3O6S and a molecular weight of 583.90 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-5'-nitro-1,1-dioxo-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-5'-nitro-1,1-dioxo-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
PubChem CID46938696
Molecular FormulaC24H14ClF4N3O6S
Molecular Weight583.90 g/mol
Exact Mass583.02
IUPAC Name3-(3-chloro-4-fluorophenyl)-5'-nitro-1,1-dioxo-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
SMILESO=C1CS(=O)(=O)C2(C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccc([N+](=O)[O-])cc32)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C24H14ClF4N3O6S/c25-18-10-15(4-6-19(18)26)31-21(33)12-39(37,38)23(31)17-9-16(32(35)36)5-7-20(17)30(22(23)34)11-13-2-1-3-14(8-13)24(27,28)29/h1-10H,11-12H2
InChIKeyCIJVIAAWAHEHMT-UHFFFAOYSA-N
XLogP4.57
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.90
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-5'-nitro-1,1-dioxo-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-5'-nitro-1,1-dioxo-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione (CID 46938696) is 3-(3-chloro-4-fluorophenyl)-5'-nitro-1,1-dioxo-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-5'-nitro-1,1-dioxo-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-5'-nitro-1,1-dioxo-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione is O=C1CS(=O)(=O)C2(C(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccc([N+](=O)[O-])cc32)N1c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-5'-nitro-1,1-dioxo-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
The InChIKey is CIJVIAAWAHEHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF4N3O6S/c25-18-10-15(4-6-19(18)26)31-21(33)12-39(37,38)23(31)17-9-16(32(35)36)5-7-20(17)30(22(23)34)11-13-2-1-3-14(8-13)24(27,28)29/h1-10H,11-12H2.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-5'-nitro-1,1-dioxo-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
3-(3-chloro-4-fluorophenyl)-5'-nitro-1,1-dioxo-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione has a molecular weight of 583.90 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-5'-nitro-1,1-dioxo-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione is sourced from PubChem (CID 46938696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).