5-[[3-(1-benzyl-3,3,5-trimethyl-2-oxoindol-6-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C29H23F3N2O4S — CID 85330283

IUPAC5-[[3-(1-benzyl-3,3,5-trimethyl-2-oxoindol-6-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc2c(cc1-c1cc(C=C3SC(=O)NC3=O)ccc1OC(F)(F)F)N(Cc1ccccc1)C(=O)C2(C)C
InChIInChI=1S/C29H23F3N2O4S/c1-16-11-21-22(34(26(36)28(21,2)3)15-17-7-5-4-6-8-17)14-19(16)20-12-18(9-10-23(20)38-29(30,31)32)13-24-25(35)33-27(37)39-24/h4-14H,15H2,1-3H3,(H,33,35,37)
InChIKeyJUYPRBPAOWLCMA-UHFFFAOYSA-N
MW552.57 g/mol
LogP6.71
Rot. Bonds5

About 5-[[3-(1-benzyl-3,3,5-trimethyl-2-oxoindol-6-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[3-(1-benzyl-3,3,5-trimethyl-2-oxoindol-6-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 85330283) has the molecular formula C29H23F3N2O4S and a molecular weight of 552.57 g/mol. Its IUPAC name is 5-[[3-(1-benzyl-3,3,5-trimethyl-2-oxoindol-6-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-(1-benzyl-3,3,5-trimethyl-2-oxoindol-6-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID85330283
Molecular FormulaC29H23F3N2O4S
Molecular Weight552.57 g/mol
Exact Mass552.13
IUPAC Name5-[[3-(1-benzyl-3,3,5-trimethyl-2-oxoindol-6-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc2c(cc1-c1cc(C=C3SC(=O)NC3=O)ccc1OC(F)(F)F)N(Cc1ccccc1)C(=O)C2(C)C
InChIInChI=1S/C29H23F3N2O4S/c1-16-11-21-22(34(26(36)28(21,2)3)15-17-7-5-4-6-8-17)14-19(16)20-12-18(9-10-23(20)38-29(30,31)32)13-24-25(35)33-27(37)39-24/h4-14H,15H2,1-3H3,(H,33,35,37)
InChIKeyJUYPRBPAOWLCMA-UHFFFAOYSA-N
XLogP6.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.57
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(1-benzyl-3,3,5-trimethyl-2-oxoindol-6-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-(1-benzyl-3,3,5-trimethyl-2-oxoindol-6-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 85330283) is 5-[[3-(1-benzyl-3,3,5-trimethyl-2-oxoindol-6-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-(1-benzyl-3,3,5-trimethyl-2-oxoindol-6-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-(1-benzyl-3,3,5-trimethyl-2-oxoindol-6-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc2c(cc1-c1cc(C=C3SC(=O)NC3=O)ccc1OC(F)(F)F)N(Cc1ccccc1)C(=O)C2(C)C.
What is the InChIKey of 5-[[3-(1-benzyl-3,3,5-trimethyl-2-oxoindol-6-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is JUYPRBPAOWLCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N2O4S/c1-16-11-21-22(34(26(36)28(21,2)3)15-17-7-5-4-6-8-17)14-19(16)20-12-18(9-10-23(20)38-29(30,31)32)13-24-25(35)33-27(37)39-24/h4-14H,15H2,1-3H3,(H,33,35,37).
What are the key properties of 5-[[3-(1-benzyl-3,3,5-trimethyl-2-oxoindol-6-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[3-(1-benzyl-3,3,5-trimethyl-2-oxoindol-6-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 552.57 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(1-benzyl-3,3,5-trimethyl-2-oxoindol-6-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 85330283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).