2-[2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid

C18H16N2O4S — CID 155529382

IUPAC2-[2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2nnc(-c3ccccc3)s2)ccc1OCC(=O)O
InChIInChI=1S/C18H16N2O4S/c1-12-9-14(7-8-15(12)24-11-17(21)22)23-10-16-19-20-18(25-16)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeyVATATRKOMDMNKZ-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.56
Rot. Bonds7

About 2-[2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid

2-[2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid (PubChem CID 155529382) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid
PubChem CID155529382
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name2-[2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2nnc(-c3ccccc3)s2)ccc1OCC(=O)O
InChIInChI=1S/C18H16N2O4S/c1-12-9-14(7-8-15(12)24-11-17(21)22)23-10-16-19-20-18(25-16)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeyVATATRKOMDMNKZ-UHFFFAOYSA-N
XLogP3.56
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-Fluoro-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid
CID 155546331
US20250197363, Example 9
CID 169187929
8,11,14,17,20-Pentaoxa-30-thia-28,29-diazatetracyclo[25.2.1.02,7.021,26]triaconta-1(29),2,4,6,21,23,25,27-octaene
CID 21589453
2-Methyl-2-[2-methyl-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentoxy]phenoxy]propanoic acid
CID 11156449
2-Methyl-2-[4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentoxy]phenoxy]propanoic acid
CID 11454724
2-methyl-2-[4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic Acid
CID 11476129
2-Methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoic acid
CID 11775326
Ethyl 2-methyl-2-[4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]pentoxy]phenoxy]propanoate
CID 57598175
2-Methyl-2-[2-methyl-4-[1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethoxy]phenoxy]propanoic acid
CID 57598209
Ethyl 2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxy]phenoxy]propanoate
CID 57598212
2-Methyl-2-[4-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]methoxymethyl]phenoxy]propanoic acid
CID 57598223
2-[4-[[5-(4-Fluorophenyl)-1,3,4-thiadiazol-2-yl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 57598234

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid (CID 155529382) is 2-[2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid is Cc1cc(OCc2nnc(-c3ccccc3)s2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid?
The InChIKey is VATATRKOMDMNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-12-9-14(7-8-15(12)24-11-17(21)22)23-10-16-19-20-18(25-16)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,21,22).
What are the key properties of 2-[2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid?
2-[2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid has a molecular weight of 356.40 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid is sourced from PubChem (CID 155529382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).