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

C26H24Cl2F2N2O6S2 — CID 87571187

IUPACethyl 2-[5-chloro-2-[[2-(3-chloro-2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1nc(NC(=O)C(Oc2ccc(F)cc2F)c2cccc(Cl)c2S(=O)(=O)C2CCCC2)sc1Cl
InChIInChI=1S/C26H24Cl2F2N2O6S2/c1-2-37-21(33)13-19-24(28)39-26(31-19)32-25(34)22(38-20-11-10-14(29)12-18(20)30)16-8-5-9-17(27)23(16)40(35,36)15-6-3-4-7-15/h5,8-12,15,22H,2-4,6-7,13H2,1H3,(H,31,32,34)
InChIKeyFTLWRBNKLHJVJC-UHFFFAOYSA-N
MW633.52 g/mol
LogP6.31
Rot. Bonds10

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

ethyl 2-[5-chloro-2-[[2-(3-chloro-2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 87571187) has the molecular formula C26H24Cl2F2N2O6S2 and a molecular weight of 633.52 g/mol. Its IUPAC name is ethyl 2-[5-chloro-2-[[2-(3-chloro-2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-2-[[2-(3-chloro-2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID87571187
Molecular FormulaC26H24Cl2F2N2O6S2
Molecular Weight633.52 g/mol
Exact Mass632.04
IUPAC Nameethyl 2-[5-chloro-2-[[2-(3-chloro-2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1nc(NC(=O)C(Oc2ccc(F)cc2F)c2cccc(Cl)c2S(=O)(=O)C2CCCC2)sc1Cl
InChIInChI=1S/C26H24Cl2F2N2O6S2/c1-2-37-21(33)13-19-24(28)39-26(31-19)32-25(34)22(38-20-11-10-14(29)12-18(20)30)16-8-5-9-17(27)23(16)40(35,36)15-6-3-4-7-15/h5,8-12,15,22H,2-4,6-7,13H2,1H3,(H,31,32,34)
InChIKeyFTLWRBNKLHJVJC-UHFFFAOYSA-N
XLogP6.31
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.52
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-chloro-2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)-N-(5-fluoro-1,3-thiazol-2-yl)acetamide
CID 87418310
ethyl 2-[2-[[2-[3-(azetidin-1-ylsulfonyl)phenyl]-2-(2,4-difluorophenoxy)acetyl]amino]-5-chloro-1,3-thiazol-4-yl]acetate
CID 56592785
N-(5-chloro-4-propyl-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetamide
CID 143788266
ethyl 2-[5-chloro-2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 25260564
[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl] acetate
CID 25261033
2-(2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)acetamide
CID 68776344
2-[2-[[2-(4-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87571465
N-(4-chloro-1,3-thiazol-2-yl)-2-(2,4-difluorophenoxy)-2-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 87075929
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87083606
2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-methylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87570412
ethyl 2-[5-chloro-2-[[1-[(3,4-difluorophenyl)methyl]-4-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 87568800
ethyl 2-[5-chloro-2-[[4-(2-methylpropyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 87418885

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-2-[[2-(3-chloro-2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[5-chloro-2-[[2-(3-chloro-2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 87571187) is ethyl 2-[5-chloro-2-[[2-(3-chloro-2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[5-chloro-2-[[2-(3-chloro-2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[5-chloro-2-[[2-(3-chloro-2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1nc(NC(=O)C(Oc2ccc(F)cc2F)c2cccc(Cl)c2S(=O)(=O)C2CCCC2)sc1Cl.
What is the InChIKey of ethyl 2-[5-chloro-2-[[2-(3-chloro-2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is FTLWRBNKLHJVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2F2N2O6S2/c1-2-37-21(33)13-19-24(28)39-26(31-19)32-25(34)22(38-20-11-10-14(29)12-18(20)30)16-8-5-9-17(27)23(16)40(35,36)15-6-3-4-7-15/h5,8-12,15,22H,2-4,6-7,13H2,1H3,(H,31,32,34).
What are the key properties of ethyl 2-[5-chloro-2-[[2-(3-chloro-2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[5-chloro-2-[[2-(3-chloro-2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 633.52 g/mol, XLogP of 6.31, 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-2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 87571187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).