2-[(1S)-5-[3-[2-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C24H23F3N2O4S — CID 11755396

IUPAC2-[(1S)-5-[3-[2-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCc1cc(-c2nc(C(F)(F)F)ns2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIInChI=1S/C24H23F3N2O4S/c1-14-11-17(22-28-23(29-34-22)24(25,26)27)5-8-20(14)33-10-2-9-32-18-6-7-19-15(12-18)3-4-16(19)13-21(30)31/h5-8,11-12,16H,2-4,9-10,13H2,1H3,(H,30,31)/t16-/m0/s1
InChIKeyBRUFULPAONKCPM-INIZCTEOSA-N
MW492.52 g/mol
LogP5.88
Rot. Bonds9

About 2-[(1S)-5-[3-[2-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[3-[2-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 11755396) has the molecular formula C24H23F3N2O4S and a molecular weight of 492.52 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[2-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[2-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID11755396
Molecular FormulaC24H23F3N2O4S
Molecular Weight492.52 g/mol
Exact Mass492.13
IUPAC Name2-[(1S)-5-[3-[2-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCc1cc(-c2nc(C(F)(F)F)ns2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIInChI=1S/C24H23F3N2O4S/c1-14-11-17(22-28-23(29-34-22)24(25,26)27)5-8-20(14)33-10-2-9-32-18-6-7-19-15(12-18)3-4-16(19)13-21(30)31/h5-8,11-12,16H,2-4,9-10,13H2,1H3,(H,30,31)/t16-/m0/s1
InChIKeyBRUFULPAONKCPM-INIZCTEOSA-N
XLogP5.88
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[3-[2-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-[2-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 11755396) is 2-[(1S)-5-[3-[2-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-[2-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-[2-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is Cc1cc(-c2nc(C(F)(F)F)ns2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O.
What is the InChIKey of 2-[(1S)-5-[3-[2-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is BRUFULPAONKCPM-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23F3N2O4S/c1-14-11-17(22-28-23(29-34-22)24(25,26)27)5-8-20(14)33-10-2-9-32-18-6-7-19-15(12-18)3-4-16(19)13-21(30)31/h5-8,11-12,16H,2-4,9-10,13H2,1H3,(H,30,31)/t16-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[2-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-[2-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 492.52 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[3-[2-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 11755396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).