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

C24H22ClF2N3O6S2 — CID 56592785

IUPACethyl 2-[2-[[2-[3-(azetidin-1-ylsulfonyl)phenyl]-2-(2,4-difluorophenoxy)acetyl]amino]-5-chloro-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1nc(NC(=O)C(Oc2ccc(F)cc2F)c2cccc(S(=O)(=O)N3CCC3)c2)sc1Cl
InChIInChI=1S/C24H22ClF2N3O6S2/c1-2-35-20(31)13-18-22(25)37-24(28-18)29-23(32)21(36-19-8-7-15(26)12-17(19)27)14-5-3-6-16(11-14)38(33,34)30-9-4-10-30/h3,5-8,11-12,21H,2,4,9-10,13H2,1H3,(H,28,29,32)
InChIKeyQUMBFHWXWTZSTG-UHFFFAOYSA-N
MW586.04 g/mol
LogP4.33
Rot. Bonds10

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

ethyl 2-[2-[[2-[3-(azetidin-1-ylsulfonyl)phenyl]-2-(2,4-difluorophenoxy)acetyl]amino]-5-chloro-1,3-thiazol-4-yl]acetate (PubChem CID 56592785) has the molecular formula C24H22ClF2N3O6S2 and a molecular weight of 586.04 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[3-(azetidin-1-ylsulfonyl)phenyl]-2-(2,4-difluorophenoxy)acetyl]amino]-5-chloro-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[3-(azetidin-1-ylsulfonyl)phenyl]-2-(2,4-difluorophenoxy)acetyl]amino]-5-chloro-1,3-thiazol-4-yl]acetate
PubChem CID56592785
Molecular FormulaC24H22ClF2N3O6S2
Molecular Weight586.04 g/mol
Exact Mass585.06
IUPAC Nameethyl 2-[2-[[2-[3-(azetidin-1-ylsulfonyl)phenyl]-2-(2,4-difluorophenoxy)acetyl]amino]-5-chloro-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1nc(NC(=O)C(Oc2ccc(F)cc2F)c2cccc(S(=O)(=O)N3CCC3)c2)sc1Cl
InChIInChI=1S/C24H22ClF2N3O6S2/c1-2-35-20(31)13-18-22(25)37-24(28-18)29-23(32)21(36-19-8-7-15(26)12-17(19)27)14-5-3-6-16(11-14)38(33,34)30-9-4-10-30/h3,5-8,11-12,21H,2,4,9-10,13H2,1H3,(H,28,29,32)
InChIKeyQUMBFHWXWTZSTG-UHFFFAOYSA-N
XLogP4.33
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.04
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[5-chloro-2-[[2-(3-chloro-2-cyclopentylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 87571187
N-(4-chloro-1,3-thiazol-2-yl)-2-(2,4-difluorophenoxy)-2-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 87075929
ethyl 2-[5-chloro-2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 25260564
2-(2,4-difluorophenoxy)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 56592435
[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl] acetate
CID 25261033
methyl 2-(2,4-difluorophenoxy)-2-(4-pyrrolidin-1-ylsulfonylphenyl)acetate
CID 59610051
2-(2,4-difluorophenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 17070647
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
2-(3-chloro-4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)-N-(5-fluoro-1,3-thiazol-2-yl)acetamide
CID 25262437
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87083606
2-methyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 4295098
ethyl 2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55343975

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[3-(azetidin-1-ylsulfonyl)phenyl]-2-(2,4-difluorophenoxy)acetyl]amino]-5-chloro-1,3-thiazol-4-yl]acetate?
The IUPAC name of 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) is ethyl 2-[2-[[2-[3-(azetidin-1-ylsulfonyl)phenyl]-2-(2,4-difluorophenoxy)acetyl]amino]-5-chloro-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[3-(azetidin-1-ylsulfonyl)phenyl]-2-(2,4-difluorophenoxy)acetyl]amino]-5-chloro-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[3-(azetidin-1-ylsulfonyl)phenyl]-2-(2,4-difluorophenoxy)acetyl]amino]-5-chloro-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1nc(NC(=O)C(Oc2ccc(F)cc2F)c2cccc(S(=O)(=O)N3CCC3)c2)sc1Cl.
What is the InChIKey of ethyl 2-[2-[[2-[3-(azetidin-1-ylsulfonyl)phenyl]-2-(2,4-difluorophenoxy)acetyl]amino]-5-chloro-1,3-thiazol-4-yl]acetate?
The InChIKey is QUMBFHWXWTZSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N3O6S2/c1-2-35-20(31)13-18-22(25)37-24(28-18)29-23(32)21(36-19-8-7-15(26)12-17(19)27)14-5-3-6-16(11-14)38(33,34)30-9-4-10-30/h3,5-8,11-12,21H,2,4,9-10,13H2,1H3,(H,28,29,32).
What are the key properties of ethyl 2-[2-[[2-[3-(azetidin-1-ylsulfonyl)phenyl]-2-(2,4-difluorophenoxy)acetyl]amino]-5-chloro-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[3-(azetidin-1-ylsulfonyl)phenyl]-2-(2,4-difluorophenoxy)acetyl]amino]-5-chloro-1,3-thiazol-4-yl]acetate has a molecular weight of 586.04 g/mol, XLogP of 4.33, 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-(azetidin-1-ylsulfonyl)phenyl]-2-(2,4-difluorophenoxy)acetyl]amino]-5-chloro-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 56592785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).