2-[4-[4-[[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methyl]-3-fluorophenoxy]phenyl]acetic acid

C20H16FNO6S2 — CID 91135164

IUPAC2-[4-[4-[[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methyl]-3-fluorophenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2ccc(Cc3sc(=S)n(CC(=O)O)c3O)c(F)c2)cc1
InChIInChI=1S/C20H16FNO6S2/c21-15-9-14(28-13-4-1-11(2-5-13)7-17(23)24)6-3-12(15)8-16-19(27)22(10-18(25)26)20(29)30-16/h1-6,9,27H,7-8,10H2,(H,23,24)(H,25,26)
InChIKeyKDXHUYIJHQTMOD-UHFFFAOYSA-N
MW449.48 g/mol
LogP4.22
Rot. Bonds8

About 2-[4-[4-[[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methyl]-3-fluorophenoxy]phenyl]acetic acid

2-[4-[4-[[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methyl]-3-fluorophenoxy]phenyl]acetic acid (PubChem CID 91135164) has the molecular formula C20H16FNO6S2 and a molecular weight of 449.48 g/mol. Its IUPAC name is 2-[4-[4-[[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methyl]-3-fluorophenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methyl]-3-fluorophenoxy]phenyl]acetic acid
PubChem CID91135164
Molecular FormulaC20H16FNO6S2
Molecular Weight449.48 g/mol
Exact Mass449.04
IUPAC Name2-[4-[4-[[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methyl]-3-fluorophenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2ccc(Cc3sc(=S)n(CC(=O)O)c3O)c(F)c2)cc1
InChIInChI=1S/C20H16FNO6S2/c21-15-9-14(28-13-4-1-11(2-5-13)7-17(23)24)6-3-12(15)8-16-19(27)22(10-18(25)26)20(29)30-16/h1-6,9,27H,7-8,10H2,(H,23,24)(H,25,26)
InChIKeyKDXHUYIJHQTMOD-UHFFFAOYSA-N
XLogP4.22
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-hydroxy-5-[(4-hydroxy-2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 54503013
2-[5-[(3,4-diacetyloxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 54115642
2-[3-(4-fluorophenoxy)phenyl]acetic acid
CID 138754182
4-[[4-[3-fluoro-4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one
CID 90689132
2-[5-[2-[4-[4-[(3-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl]phenoxy]-3-methoxyphenyl]ethyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 91473722
2-[4-(4-methylsulfanylphenoxy)phenyl]acetic acid
CID 70507795
2-(4-hydroperoxyphenyl)acetic acid
CID 151534269
2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid
CID 67159554
2-(4-pyridin-4-yloxyphenyl)acetic acid
CID 61395502
2-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]acetic acid
CID 61395400
N-methyl-2-(4-phenoxyphenyl)acetamide
CID 20806825
2-(4-pyridin-4-yloxyphenyl)acetic acid;hydrochloride
CID 71756945

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methyl]-3-fluorophenoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methyl]-3-fluorophenoxy]phenyl]acetic acid (CID 91135164) is 2-[4-[4-[[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methyl]-3-fluorophenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methyl]-3-fluorophenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methyl]-3-fluorophenoxy]phenyl]acetic acid is O=C(O)Cc1ccc(Oc2ccc(Cc3sc(=S)n(CC(=O)O)c3O)c(F)c2)cc1.
What is the InChIKey of 2-[4-[4-[[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methyl]-3-fluorophenoxy]phenyl]acetic acid?
The InChIKey is KDXHUYIJHQTMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO6S2/c21-15-9-14(28-13-4-1-11(2-5-13)7-17(23)24)6-3-12(15)8-16-19(27)22(10-18(25)26)20(29)30-16/h1-6,9,27H,7-8,10H2,(H,23,24)(H,25,26).
What are the key properties of 2-[4-[4-[[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methyl]-3-fluorophenoxy]phenyl]acetic acid?
2-[4-[4-[[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methyl]-3-fluorophenoxy]phenyl]acetic acid has a molecular weight of 449.48 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[3-(carboxymethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methyl]-3-fluorophenoxy]phenyl]acetic acid is sourced from PubChem (CID 91135164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).