2-[5-chloro-2-[[2-(4-chlorophenoxy)-2-[4-(3-oxocyclopentyl)sulfonylphenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid

C24H20Cl2N2O7S2 — CID 25261685

IUPAC2-[5-chloro-2-[[2-(4-chlorophenoxy)-2-[4-(3-oxocyclopentyl)sulfonylphenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)C(Oc2ccc(Cl)cc2)c2ccc(S(=O)(=O)C3CCC(=O)C3)cc2)sc1Cl
InChIInChI=1S/C24H20Cl2N2O7S2/c25-14-3-6-16(7-4-14)35-21(23(32)28-24-27-19(12-20(30)31)22(26)36-24)13-1-8-17(9-2-13)37(33,34)18-10-5-15(29)11-18/h1-4,6-9,18,21H,5,10-12H2,(H,30,31)(H,27,28,32)
InChIKeyJLDQRMAWDYCOPU-UHFFFAOYSA-N
MW583.47 g/mol
LogP4.73
Rot. Bonds9

About 2-[5-chloro-2-[[2-(4-chlorophenoxy)-2-[4-(3-oxocyclopentyl)sulfonylphenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[5-chloro-2-[[2-(4-chlorophenoxy)-2-[4-(3-oxocyclopentyl)sulfonylphenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 25261685) has the molecular formula C24H20Cl2N2O7S2 and a molecular weight of 583.47 g/mol. Its IUPAC name is 2-[5-chloro-2-[[2-(4-chlorophenoxy)-2-[4-(3-oxocyclopentyl)sulfonylphenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[[2-(4-chlorophenoxy)-2-[4-(3-oxocyclopentyl)sulfonylphenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID25261685
Molecular FormulaC24H20Cl2N2O7S2
Molecular Weight583.47 g/mol
Exact Mass582.01
IUPAC Name2-[5-chloro-2-[[2-(4-chlorophenoxy)-2-[4-(3-oxocyclopentyl)sulfonylphenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)C(Oc2ccc(Cl)cc2)c2ccc(S(=O)(=O)C3CCC(=O)C3)cc2)sc1Cl
InChIInChI=1S/C24H20Cl2N2O7S2/c25-14-3-6-16(7-4-14)35-21(23(32)28-24-27-19(12-20(30)31)22(26)36-24)13-1-8-17(9-2-13)37(33,34)18-10-5-15(29)11-18/h1-4,6-9,18,21H,5,10-12H2,(H,30,31)(H,27,28,32)
InChIKeyJLDQRMAWDYCOPU-UHFFFAOYSA-N
XLogP4.73
TPSA139.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.47
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-methylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87570412
[5-chloro-2-[[2-(4-chlorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl] acetate
CID 25261194
ethyl 2-[5-chloro-2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 25260564
2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-3-yloxyacetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87571510
2-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 25262909
N-(5-chloro-4-propyl-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetamide
CID 143788266
4-[[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87075837
2-[5-chloro-2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87133956
[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl] acetate
CID 25261033
2-[2-[[2-(4-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87571465
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87075836
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87083606

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[2-(4-chlorophenoxy)-2-[4-(3-oxocyclopentyl)sulfonylphenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[5-chloro-2-[[2-(4-chlorophenoxy)-2-[4-(3-oxocyclopentyl)sulfonylphenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 25261685) is 2-[5-chloro-2-[[2-(4-chlorophenoxy)-2-[4-(3-oxocyclopentyl)sulfonylphenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[[2-(4-chlorophenoxy)-2-[4-(3-oxocyclopentyl)sulfonylphenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[[2-(4-chlorophenoxy)-2-[4-(3-oxocyclopentyl)sulfonylphenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1nc(NC(=O)C(Oc2ccc(Cl)cc2)c2ccc(S(=O)(=O)C3CCC(=O)C3)cc2)sc1Cl.
What is the InChIKey of 2-[5-chloro-2-[[2-(4-chlorophenoxy)-2-[4-(3-oxocyclopentyl)sulfonylphenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is JLDQRMAWDYCOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O7S2/c25-14-3-6-16(7-4-14)35-21(23(32)28-24-27-19(12-20(30)31)22(26)36-24)13-1-8-17(9-2-13)37(33,34)18-10-5-15(29)11-18/h1-4,6-9,18,21H,5,10-12H2,(H,30,31)(H,27,28,32).
What are the key properties of 2-[5-chloro-2-[[2-(4-chlorophenoxy)-2-[4-(3-oxocyclopentyl)sulfonylphenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[5-chloro-2-[[2-(4-chlorophenoxy)-2-[4-(3-oxocyclopentyl)sulfonylphenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 583.47 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[[2-(4-chlorophenoxy)-2-[4-(3-oxocyclopentyl)sulfonylphenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 25261685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).