2-[2-[2-(4-methylsulfonylphenoxy)octanoylamino]-1,3-thiazol-4-yl]acetic acid

C20H26N2O6S2 — CID 88576547

IUPAC2-[2-[2-(4-methylsulfonylphenoxy)octanoylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCCCCCCC(Oc1ccc(S(C)(=O)=O)cc1)C(=O)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C20H26N2O6S2/c1-3-4-5-6-7-17(28-15-8-10-16(11-9-15)30(2,26)27)19(25)22-20-21-14(13-29-20)12-18(23)24/h8-11,13,17H,3-7,12H2,1-2H3,(H,23,24)(H,21,22,25)
InChIKeyXTKDMBOINJPECI-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.53
Rot. Bonds12

About 2-[2-[2-(4-methylsulfonylphenoxy)octanoylamino]-1,3-thiazol-4-yl]acetic acid

2-[2-[2-(4-methylsulfonylphenoxy)octanoylamino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 88576547) has the molecular formula C20H26N2O6S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-[2-[2-(4-methylsulfonylphenoxy)octanoylamino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(4-methylsulfonylphenoxy)octanoylamino]-1,3-thiazol-4-yl]acetic acid
PubChem CID88576547
Molecular FormulaC20H26N2O6S2
Molecular Weight454.57 g/mol
Exact Mass454.12
IUPAC Name2-[2-[2-(4-methylsulfonylphenoxy)octanoylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCCCCCCC(Oc1ccc(S(C)(=O)=O)cc1)C(=O)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C20H26N2O6S2/c1-3-4-5-6-7-17(28-15-8-10-16(11-9-15)30(2,26)27)19(25)22-20-21-14(13-29-20)12-18(23)24/h8-11,13,17H,3-7,12H2,1-2H3,(H,23,24)(H,21,22,25)
InChIKeyXTKDMBOINJPECI-UHFFFAOYSA-N
XLogP3.53
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 87546649
2-[2-[2-(4-chlorophenoxy)propanoylamino]-1,3-thiazol-4-yl]acetic acid
CID 45388233
2-[2-[[2-[(2R)-1-hydroxypropan-2-yl]oxy-6-(4-methylsulfonylphenoxy)pyridine-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87420004
2-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 25262909
2-[2-(2-methylbutanoylamino)-1,3-thiazol-4-yl]acetic acid
CID 16791992
ethyl 2-[2-(2-phenoxybutanoylamino)-1,3-thiazol-4-yl]acetate
CID 2948076
2-[2-[(2-methoxy-2-phenylacetyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 62032289
2-[2-(pentylamino)-1,3-thiazol-4-yl]acetic acid
CID 80575582
2-[2-[[1-[(4-methylsulfonylphenyl)methyl]-4-propan-2-ylpyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 175263794
2-[2-(1-hydroxyhexadecyl)-1,3-thiazol-4-yl]acetic acid
CID 123466520
methyl 2-[2-[[2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 134472582
2-[4-(4-acetyloxyphenyl)sulfonylphenoxy]dodecanoic acid
CID 19070378

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-methylsulfonylphenoxy)octanoylamino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[2-(4-methylsulfonylphenoxy)octanoylamino]-1,3-thiazol-4-yl]acetic acid (CID 88576547) is 2-[2-[2-(4-methylsulfonylphenoxy)octanoylamino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(4-methylsulfonylphenoxy)octanoylamino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(4-methylsulfonylphenoxy)octanoylamino]-1,3-thiazol-4-yl]acetic acid is CCCCCCC(Oc1ccc(S(C)(=O)=O)cc1)C(=O)Nc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[2-(4-methylsulfonylphenoxy)octanoylamino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is XTKDMBOINJPECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6S2/c1-3-4-5-6-7-17(28-15-8-10-16(11-9-15)30(2,26)27)19(25)22-20-21-14(13-29-20)12-18(23)24/h8-11,13,17H,3-7,12H2,1-2H3,(H,23,24)(H,21,22,25).
What are the key properties of 2-[2-[2-(4-methylsulfonylphenoxy)octanoylamino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[2-(4-methylsulfonylphenoxy)octanoylamino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 454.57 g/mol, XLogP of 3.53, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-methylsulfonylphenoxy)octanoylamino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 88576547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).