(5E)-5-[[1-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-5-phenylmethoxyindol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C30H22F6N2O4S — CID 10394100

IUPAC(5E)-5-[[1-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-5-phenylmethoxyindol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2cc3cc(OCc4ccccc4)ccc3n2CCCOc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S1
InChIInChI=1S/C30H22F6N2O4S/c31-29(32,33)20-13-21(30(34,35)36)15-24(14-20)41-10-4-9-38-22(16-26-27(39)37-28(40)43-26)11-19-12-23(7-8-25(19)38)42-17-18-5-2-1-3-6-18/h1-3,5-8,11-16H,4,9-10,17H2,(H,37,39,40)/b26-16+
InChIKeyWLLXILBQQSBDNT-WGOQTCKBSA-N
MW620.57 g/mol
LogP8.05
Rot. Bonds9

About (5E)-5-[[1-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-5-phenylmethoxyindol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[1-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-5-phenylmethoxyindol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 10394100) has the molecular formula C30H22F6N2O4S and a molecular weight of 620.57 g/mol. Its IUPAC name is (5E)-5-[[1-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-5-phenylmethoxyindol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[1-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-5-phenylmethoxyindol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID10394100
Molecular FormulaC30H22F6N2O4S
Molecular Weight620.57 g/mol
Exact Mass620.12
IUPAC Name(5E)-5-[[1-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-5-phenylmethoxyindol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2cc3cc(OCc4ccccc4)ccc3n2CCCOc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S1
InChIInChI=1S/C30H22F6N2O4S/c31-29(32,33)20-13-21(30(34,35)36)15-24(14-20)41-10-4-9-38-22(16-26-27(39)37-28(40)43-26)11-19-12-23(7-8-25(19)38)42-17-18-5-2-1-3-6-18/h1-3,5-8,11-16H,4,9-10,17H2,(H,37,39,40)/b26-16+
InChIKeyWLLXILBQQSBDNT-WGOQTCKBSA-N
XLogP8.05
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.57
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (5E)-5-[[1-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-5-phenylmethoxyindol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[1-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-5-phenylmethoxyindol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 10394100) is (5E)-5-[[1-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-5-phenylmethoxyindol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[1-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-5-phenylmethoxyindol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[1-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-5-phenylmethoxyindol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2cc3cc(OCc4ccccc4)ccc3n2CCCOc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S1.
What is the InChIKey of (5E)-5-[[1-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-5-phenylmethoxyindol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WLLXILBQQSBDNT-WGOQTCKBSA-N. The full InChI is InChI=1S/C30H22F6N2O4S/c31-29(32,33)20-13-21(30(34,35)36)15-24(14-20)41-10-4-9-38-22(16-26-27(39)37-28(40)43-26)11-19-12-23(7-8-25(19)38)42-17-18-5-2-1-3-6-18/h1-3,5-8,11-16H,4,9-10,17H2,(H,37,39,40)/b26-16+.
What are the key properties of (5E)-5-[[1-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-5-phenylmethoxyindol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[1-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-5-phenylmethoxyindol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 620.57 g/mol, XLogP of 8.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-[3-[3,5-bis(trifluoromethyl)phenoxy]propyl]-5-phenylmethoxyindol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10394100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).