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

C26H26F2N2O6S2 — CID 25260874

IUPACethyl 2-[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CCCC3)cc2)n1
InChIInChI=1S/C26H26F2N2O6S2/c1-2-35-23(31)14-18-15-37-26(29-18)30-25(32)24(36-22-12-9-17(27)13-21(22)28)16-7-10-20(11-8-16)38(33,34)19-5-3-4-6-19/h7-13,15,19,24H,2-6,14H2,1H3,(H,29,30,32)
InChIKeyXDLOPGGQWQMKHP-UHFFFAOYSA-N
MW564.63 g/mol
LogP5.00
Rot. Bonds10

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

ethyl 2-[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 25260874) has the molecular formula C26H26F2N2O6S2 and a molecular weight of 564.63 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID25260874
Molecular FormulaC26H26F2N2O6S2
Molecular Weight564.63 g/mol
Exact Mass564.12
IUPAC Nameethyl 2-[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CCCC3)cc2)n1
InChIInChI=1S/C26H26F2N2O6S2/c1-2-35-23(31)14-18-15-37-26(29-18)30-25(32)24(36-22-12-9-17(27)13-21(22)28)16-7-10-20(11-8-16)38(33,34)19-5-3-4-6-19/h7-13,15,19,24H,2-6,14H2,1H3,(H,29,30,32)
InChIKeyXDLOPGGQWQMKHP-UHFFFAOYSA-N
XLogP5.00
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 55.00
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-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 25260874) is ethyl 2-[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CCCC3)cc2)n1.
What is the InChIKey of ethyl 2-[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is XDLOPGGQWQMKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O6S2/c1-2-35-23(31)14-18-15-37-26(29-18)30-25(32)24(36-22-12-9-17(27)13-21(22)28)16-7-10-20(11-8-16)38(33,34)19-5-3-4-6-19/h7-13,15,19,24H,2-6,14H2,1H3,(H,29,30,32).
What are the key properties of ethyl 2-[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 564.63 g/mol, XLogP of 5.00, 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-(4-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 25260874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).