ethyl 2-[5-chloro-2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate

C24H21Cl2FN2O6S2 — CID 25260564

IUPACethyl 2-[5-chloro-2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1nc(NC(=O)C(Oc2ccc(F)c(Cl)c2)c2ccc(S(=O)(=O)C3CC3)cc2)sc1Cl
InChIInChI=1S/C24H21Cl2FN2O6S2/c1-2-34-20(30)12-19-22(26)36-24(28-19)29-23(31)21(35-14-5-10-18(27)17(25)11-14)13-3-6-15(7-4-13)37(32,33)16-8-9-16/h3-7,10-11,16,21H,2,8-9,12H2,1H3,(H,28,29,31)
InChIKeyZBXLULIQXJLOOX-UHFFFAOYSA-N
MW587.48 g/mol
LogP5.39
Rot. Bonds10

About ethyl 2-[5-chloro-2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[5-chloro-2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 25260564) has the molecular formula C24H21Cl2FN2O6S2 and a molecular weight of 587.48 g/mol. Its IUPAC name is ethyl 2-[5-chloro-2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID25260564
Molecular FormulaC24H21Cl2FN2O6S2
Molecular Weight587.48 g/mol
Exact Mass586.02
IUPAC Nameethyl 2-[5-chloro-2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1nc(NC(=O)C(Oc2ccc(F)c(Cl)c2)c2ccc(S(=O)(=O)C3CC3)cc2)sc1Cl
InChIInChI=1S/C24H21Cl2FN2O6S2/c1-2-34-20(30)12-19-22(26)36-24(28-19)29-23(31)21(35-14-5-10-18(27)17(25)11-14)13-3-6-15(7-4-13)37(32,33)16-8-9-16/h3-7,10-11,16,21H,2,8-9,12H2,1H3,(H,28,29,31)
InChIKeyZBXLULIQXJLOOX-UHFFFAOYSA-N
XLogP5.39
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.48
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[5-chloro-2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 25260564) is ethyl 2-[5-chloro-2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[5-chloro-2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[5-chloro-2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1nc(NC(=O)C(Oc2ccc(F)c(Cl)c2)c2ccc(S(=O)(=O)C3CC3)cc2)sc1Cl.
What is the InChIKey of ethyl 2-[5-chloro-2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is ZBXLULIQXJLOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2FN2O6S2/c1-2-34-20(30)12-19-22(26)36-24(28-19)29-23(31)21(35-14-5-10-18(27)17(25)11-14)13-3-6-15(7-4-13)37(32,33)16-8-9-16/h3-7,10-11,16,21H,2,8-9,12H2,1H3,(H,28,29,31).
What are the key properties of ethyl 2-[5-chloro-2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[5-chloro-2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 587.48 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-chloro-2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 25260564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).