2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

C18H14F2N2O3S2 — CID 169187879

IUPAC2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCc2nnc(-c3ccc(F)c(F)c3)s2)ccc1OCC(=O)O
InChIInChI=1S/C18H14F2N2O3S2/c1-10-6-12(3-5-15(10)25-8-17(23)24)26-9-16-21-22-18(27-16)11-2-4-13(19)14(20)7-11/h2-7H,8-9H2,1H3,(H,23,24)
InChIKeyDELRONZUYJAIOH-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.55
Rot. Bonds7

About 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 169187879) has the molecular formula C18H14F2N2O3S2 and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID169187879
Molecular FormulaC18H14F2N2O3S2
Molecular Weight408.45 g/mol
Exact Mass408.04
IUPAC Name2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCc2nnc(-c3ccc(F)c(F)c3)s2)ccc1OCC(=O)O
InChIInChI=1S/C18H14F2N2O3S2/c1-10-6-12(3-5-15(10)25-8-17(23)24)26-9-16-21-22-18(27-16)11-2-4-13(19)14(20)7-11/h2-7H,8-9H2,1H3,(H,23,24)
InChIKeyDELRONZUYJAIOH-UHFFFAOYSA-N
XLogP4.55
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid with MolForge

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Related Compounds

ethyl 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoate
CID 169187872
2-[4-[[2-(3-fluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 118688826
2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid
CID 169187914
2-[4-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpentanoic acid
CID 176884366
2-[4-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 10411464
2-[2-methyl-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid
CID 155529382
2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methylsulfanyl]phenoxy]acetic acid
CID 10225983
2-[4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 44627637
2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]methylsulfanyl]phenoxy]acetic acid
CID 57432011
2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10175087
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;toluene
CID 143721236
2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 88941524

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (CID 169187879) is 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is Cc1cc(SCc2nnc(-c3ccc(F)c(F)c3)s2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is DELRONZUYJAIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O3S2/c1-10-6-12(3-5-15(10)25-8-17(23)24)26-9-16-21-22-18(27-16)11-2-4-13(19)14(20)7-11/h2-7H,8-9H2,1H3,(H,23,24).
What are the key properties of 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 408.45 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 169187879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).