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

C24H22ClFN2O6S2 — CID 25260561

IUPACethyl 2-[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(Oc2ccc(F)c(Cl)c2)c2ccc(S(=O)(=O)C3CC3)cc2)n1
InChIInChI=1S/C24H22ClFN2O6S2/c1-2-33-21(29)11-15-13-35-24(27-15)28-23(30)22(34-16-5-10-20(26)19(25)12-16)14-3-6-17(7-4-14)36(31,32)18-8-9-18/h3-7,10,12-13,18,22H,2,8-9,11H2,1H3,(H,27,28,30)
InChIKeyKENFRWUFWFFAEA-UHFFFAOYSA-N
MW553.03 g/mol
LogP4.74
Rot. Bonds10

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

ethyl 2-[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 25260561) has the molecular formula C24H22ClFN2O6S2 and a molecular weight of 553.03 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID25260561
Molecular FormulaC24H22ClFN2O6S2
Molecular Weight553.03 g/mol
Exact Mass552.06
IUPAC Nameethyl 2-[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(Oc2ccc(F)c(Cl)c2)c2ccc(S(=O)(=O)C3CC3)cc2)n1
InChIInChI=1S/C24H22ClFN2O6S2/c1-2-33-21(29)11-15-13-35-24(27-15)28-23(30)22(34-16-5-10-20(26)19(25)12-16)14-3-6-17(7-4-14)36(31,32)18-8-9-18/h3-7,10,12-13,18,22H,2,8-9,11H2,1H3,(H,27,28,30)
InChIKeyKENFRWUFWFFAEA-UHFFFAOYSA-N
XLogP4.74
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.03
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 25260561) is ethyl 2-[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-[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C(Oc2ccc(F)c(Cl)c2)c2ccc(S(=O)(=O)C3CC3)cc2)n1.
What is the InChIKey of ethyl 2-[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is KENFRWUFWFFAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O6S2/c1-2-33-21(29)11-15-13-35-24(27-15)28-23(30)22(34-16-5-10-20(26)19(25)12-16)14-3-6-17(7-4-14)36(31,32)18-8-9-18/h3-7,10,12-13,18,22H,2,8-9,11H2,1H3,(H,27,28,30).
What are the key properties of ethyl 2-[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 553.03 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 25260561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).