2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]phenyl]propyl-[1-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid

C28H29Cl2FN2O9S2 — CID 158199290

IUPAC2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]phenyl]propyl-[1-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid
SMILESCC(OC(=O)C(C)C)OC(=O)N(CCCc1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl)CC(=O)O
InChIInChI=1S/C28H29Cl2FN2O9S2/c1-16(2)27(36)40-17(3)41-28(37)33(14-26(34)35)9-4-5-18-11-19(29)6-7-22(18)42-23-13-21(31)24(12-20(23)30)44(38,39)15-25-32-8-10-43-25/h6-8,10-13,16-17H,4-5,9,14-15H2,1-3H3,(H,34,35)
InChIKeyGASSEUOMLSRDHW-UHFFFAOYSA-N
MW691.58 g/mol
LogP6.36
Rot. Bonds14

About 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]phenyl]propyl-[1-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid

2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]phenyl]propyl-[1-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid (PubChem CID 158199290) has the molecular formula C28H29Cl2FN2O9S2 and a molecular weight of 691.58 g/mol. Its IUPAC name is 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]phenyl]propyl-[1-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]phenyl]propyl-[1-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid
PubChem CID158199290
Molecular FormulaC28H29Cl2FN2O9S2
Molecular Weight691.58 g/mol
Exact Mass690.07
IUPAC Name2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]phenyl]propyl-[1-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid
SMILESCC(OC(=O)C(C)C)OC(=O)N(CCCc1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl)CC(=O)O
InChIInChI=1S/C28H29Cl2FN2O9S2/c1-16(2)27(36)40-17(3)41-28(37)33(14-26(34)35)9-4-5-18-11-19(29)6-7-22(18)42-23-13-21(31)24(12-20(23)30)44(38,39)15-25-32-8-10-43-25/h6-8,10-13,16-17H,4-5,9,14-15H2,1-3H3,(H,34,35)
InChIKeyGASSEUOMLSRDHW-UHFFFAOYSA-N
XLogP6.36
TPSA149.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.58
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]phenyl]propyl-[2-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid
CID 118948524
ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenoxy]phenyl]propyl-methylamino]acetate
CID 135160447
2-[[5-chloro-4-[(1S)-1-(2-chlorophenyl)ethoxy]-2-fluorophenyl]sulfonylmethyl]-1,3-thiazole
CID 149343583
2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenoxy]phenyl]propylamino]acetic acid
CID 144807151
2-[[5-chloro-2-fluoro-4-[1-[(1R)-1-phenylethyl]piperidin-4-yl]oxyphenyl]sulfonylmethyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 158663909
2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]phenyl]propylamino]acetic acid
CID 90456489
ethyl 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[methyl(1,3-thiazol-2-yl)sulfinamoyl]phenoxy]phenyl]propylamino]acetate
CID 145039297
1-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]propyl]-2-methylpiperidine-4-carboxylic acid
CID 142731516
5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716265
2-[3-[5-chloro-2-[2,5-difluoro-4-(1,3-thiazol-2-ylsulfinamoyl)phenoxy]phenyl]propylamino]acetic acid
CID 145039281
2-[[4-[2-(azetidin-3-yl)-4-chlorophenoxy]-5-chloro-2-fluorophenyl]sulfonylmethyl]-5-chloro-1,3-thiazole
CID 158795240
2-chloro-5-fluoro-N-[(1S)-1-isoquinolin-8-ylethyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline
CID 159288983

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]phenyl]propyl-[1-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]phenyl]propyl-[1-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid (CID 158199290) is 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]phenyl]propyl-[1-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]phenyl]propyl-[1-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]phenyl]propyl-[1-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid is CC(OC(=O)C(C)C)OC(=O)N(CCCc1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1Cl)CC(=O)O.
What is the InChIKey of 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]phenyl]propyl-[1-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid?
The InChIKey is GASSEUOMLSRDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2FN2O9S2/c1-16(2)27(36)40-17(3)41-28(37)33(14-26(34)35)9-4-5-18-11-19(29)6-7-22(18)42-23-13-21(31)24(12-20(23)30)44(38,39)15-25-32-8-10-43-25/h6-8,10-13,16-17H,4-5,9,14-15H2,1-3H3,(H,34,35).
What are the key properties of 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]phenyl]propyl-[1-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid?
2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]phenyl]propyl-[1-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid has a molecular weight of 691.58 g/mol, XLogP of 6.36, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenoxy]phenyl]propyl-[1-(2-methylpropanoyloxy)ethoxycarbonyl]amino]acetic acid is sourced from PubChem (CID 158199290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).