3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid

C24H27FN2O3S — CID 135264547

IUPAC3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid
SMILESCCCCCCCOc1ccc(-c2nnc(-c3ccc(CCC(=O)O)cc3F)s2)cc1
InChIInChI=1S/C24H27FN2O3S/c1-2-3-4-5-6-15-30-19-11-9-18(10-12-19)23-26-27-24(31-23)20-13-7-17(16-21(20)25)8-14-22(28)29/h7,9-13,16H,2-6,8,14-15H2,1H3,(H,28,29)
InChIKeyQSCQOTJAFCOMNQ-UHFFFAOYSA-N
MW442.56 g/mol
LogP6.38
Rot. Bonds12

About 3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid

3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid (PubChem CID 135264547) has the molecular formula C24H27FN2O3S and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid
PubChem CID135264547
Molecular FormulaC24H27FN2O3S
Molecular Weight442.56 g/mol
Exact Mass442.17
IUPAC Name3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid
SMILESCCCCCCCOc1ccc(-c2nnc(-c3ccc(CCC(=O)O)cc3F)s2)cc1
InChIInChI=1S/C24H27FN2O3S/c1-2-3-4-5-6-15-30-19-11-9-18(10-12-19)23-26-27-24(31-23)20-13-7-17(16-21(20)25)8-14-22(28)29/h7,9-13,16H,2-6,8,14-15H2,1H3,(H,28,29)
InChIKeyQSCQOTJAFCOMNQ-UHFFFAOYSA-N
XLogP6.38
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid
CID 122447131
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 21182349
butyl 5-(4-octoxyphenyl)-1,3,4-thiadiazole-2-carboxylate
CID 102382417
2-(4-bromo-2-methylphenyl)-5-(4-heptoxyphenyl)-1,3,4-thiadiazole
CID 145099219
4-(4-decoxyphenyl)-3-fluorobenzoic acid
CID 15156905
2-(2-fluoro-4-octylphenyl)-5-(4-octoxyphenyl)pyridine
CID 19859795
2-(2-fluoro-4-hexylphenyl)-5-(4-nonoxyphenyl)pyridine
CID 19859636
2-(4-decoxyphenyl)-5-hexyl-1,3,4-thiadiazole
CID 18997761
2-(4-decoxyphenyl)-5-octyl-1,3,4-thiadiazole
CID 56978549
2-(4-decoxyphenyl)-5-pentyl-1,3,4-thiadiazole
CID 18997783
7-(4-hexylphenoxy)heptanoic acid
CID 54502336

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid (CID 135264547) is 3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid is CCCCCCCOc1ccc(-c2nnc(-c3ccc(CCC(=O)O)cc3F)s2)cc1.
What is the InChIKey of 3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid?
The InChIKey is QSCQOTJAFCOMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3S/c1-2-3-4-5-6-15-30-19-11-9-18(10-12-19)23-26-27-24(31-23)20-13-7-17(16-21(20)25)8-14-22(28)29/h7,9-13,16H,2-6,8,14-15H2,1H3,(H,28,29).
What are the key properties of 3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid?
3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid has a molecular weight of 442.56 g/mol, XLogP of 6.38, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[5-(4-heptoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 135264547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).