(5Z)-5-[[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

C26H22F3N3O4S — CID 11237867

IUPAC(5Z)-5-[[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCc1c(OCCCn2ccc3cc(/C=C4\SC(=O)NC4=O)ccc32)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C26H22F3N3O4S/c1-2-4-17-20(8-6-18-22(17)36-31-23(18)26(27,28)29)35-12-3-10-32-11-9-16-13-15(5-7-19(16)32)14-21-24(33)30-25(34)37-21/h5-9,11,13-14H,2-4,10,12H2,1H3,(H,30,33,34)/b21-14-
InChIKeyUSPFZFXPTKCHDU-STZFKDTASA-N
MW529.54 g/mol
LogP6.55
Rot. Bonds8

About (5Z)-5-[[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 11237867) has the molecular formula C26H22F3N3O4S and a molecular weight of 529.54 g/mol. Its IUPAC name is (5Z)-5-[[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID11237867
Molecular FormulaC26H22F3N3O4S
Molecular Weight529.54 g/mol
Exact Mass529.13
IUPAC Name(5Z)-5-[[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCc1c(OCCCn2ccc3cc(/C=C4\SC(=O)NC4=O)ccc32)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C26H22F3N3O4S/c1-2-4-17-20(8-6-18-22(17)36-31-23(18)26(27,28)29)35-12-3-10-32-11-9-16-13-15(5-7-19(16)32)14-21-24(33)30-25(34)37-21/h5-9,11,13-14H,2-4,10,12H2,1H3,(H,30,33,34)/b21-14-
InChIKeyUSPFZFXPTKCHDU-STZFKDTASA-N
XLogP6.55
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze (5Z)-5-[[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

2-{5-[3-(7-Propyl-3-trifluoromethylbenzo[D]isoxazol-6-yloxy)propoxy]indol-1-YL}ethanoic acid
CID 9547900
2-{4-[4-(7-propyl-3-trifluoromethylbenzo[d]isoxazol-6-yloxy)butoxy]-1H-indol-1-yl}ethanoic acid
CID 11214000
{5-[3-(7-propyl-3-trifluoromethylbenzo[d]isoxazol-6-yloxy)propoxy]indol-1-yl}(2H-tetrazol-5-yl)methane
CID 11225797
2-{4-[3-(7-propyl-3-trifluoromethylbenzo[d]isoxazol-6-yloxy)propoxy]-1H-indol-1-yl}ethanoic acid
CID 11329011
3-(1-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)-1H-indol-5-yl)propanoic acid
CID 11525752
3-{5-[3-(7-propyl-3-trifluoromethylbenzo[d]isoxazol-6-yloxy)propoxy]-1H-indol-1-yl}propanoic acid
CID 11540431
2-{6-[3-(7-propyl-3-trifluoromethylbenzo[d]isoxazol-6-yloxy)propoxy]-1H-indol-1-yl}ethanoic acid
CID 11612623
2-{4-[3-(3-Phenyl-7-propylbenzo[d]isoxazol-6-yloxy)propoxy]-indol-1-yl}ethanoic acid
CID 11620018
2-(1-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)-1H-indol-5-yl)acetic acid
CID 11669781
1-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)-1H-indole-5-carboxylic acid
CID 11704978
2-{5-[4-(7-propyl-3-trifluoromethylbenzo[d]isoxazol-6-yloxy)butoxy]-1H-indol-1-yl}ethanoic acid
CID 11712873
2-(5-(2-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)ethoxy)-1H-indol-1-yl)acetic acid
CID 11503588

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 11237867) is (5Z)-5-[[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is CCCc1c(OCCCn2ccc3cc(/C=C4\SC(=O)NC4=O)ccc32)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of (5Z)-5-[[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is USPFZFXPTKCHDU-STZFKDTASA-N. The full InChI is InChI=1S/C26H22F3N3O4S/c1-2-4-17-20(8-6-18-22(17)36-31-23(18)26(27,28)29)35-12-3-10-32-11-9-16-13-15(5-7-19(16)32)14-21-24(33)30-25(34)37-21/h5-9,11,13-14H,2-4,10,12H2,1H3,(H,30,33,34)/b21-14-.
What are the key properties of (5Z)-5-[[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 529.54 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11237867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).