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

C22H17ClF2N2O6S2 — CID 25261033

IUPAC[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl] acetate
SMILESCC(=O)Oc1nc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CC3)cc2)sc1Cl
InChIInChI=1S/C22H17ClF2N2O6S2/c1-11(28)32-21-19(23)34-22(27-21)26-20(29)18(33-17-9-4-13(24)10-16(17)25)12-2-5-14(6-3-12)35(30,31)15-7-8-15/h2-6,9-10,15,18H,7-8H2,1H3,(H,26,27,29)
InChIKeyBWURFYSZGVSCRN-UHFFFAOYSA-N
MW542.97 g/mol
LogP4.69
Rot. Bonds8

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

[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl] acetate (PubChem CID 25261033) has the molecular formula C22H17ClF2N2O6S2 and a molecular weight of 542.97 g/mol. Its IUPAC name is [5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl] acetate.

Molecular Properties

Compound Name[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl] acetate
PubChem CID25261033
Molecular FormulaC22H17ClF2N2O6S2
Molecular Weight542.97 g/mol
Exact Mass542.02
IUPAC Name[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl] acetate
SMILESCC(=O)Oc1nc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CC3)cc2)sc1Cl
InChIInChI=1S/C22H17ClF2N2O6S2/c1-11(28)32-21-19(23)34-22(27-21)26-20(29)18(33-17-9-4-13(24)10-16(17)25)12-2-5-14(6-3-12)35(30,31)15-7-8-15/h2-6,9-10,15,18H,7-8H2,1H3,(H,26,27,29)
InChIKeyBWURFYSZGVSCRN-UHFFFAOYSA-N
XLogP4.69
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.97
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl] acetate with MolForge

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Related Compounds

N-(5-chloro-4-propyl-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetamide
CID 143788266
[5-chloro-2-[[2-(4-chlorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl] acetate
CID 25261194
2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)-N-(1H-pyrazol-5-yl)acetamide
CID 25262588
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87083606
4-[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]benzoic acid
CID 87571173
2-[2-[[2-(4-cyclohexylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87571465
2-(3-chloro-4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)-N-(5-fluoro-1,3-thiazol-2-yl)acetamide
CID 25262437
methyl 4-[[2-[[2-(2,4-difluorophenoxy)-2-[4-(oxan-4-ylsulfonyl)phenyl]acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
CID 56592787
2-(2,4-difluorophenoxy)-N-(5-morpholin-4-yl-1,3-thiazol-2-yl)-2-(4-piperidin-4-ylsulfonylphenyl)acetamide
CID 87572242
2-(2,4-difluorophenoxy)-N-(1-methylpyrazol-3-yl)-2-(4-piperidin-4-ylsulfonylphenyl)acetamide
CID 68778282
ethyl 2-[5-chloro-2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 25260564
2-[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-methylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87570412

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl] acetate?
The IUPAC name of [5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl] acetate (CID 25261033) is [5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl] acetate.
What is the SMILES notation for [5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl] acetate?
The canonical SMILES for [5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl] acetate is CC(=O)Oc1nc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CC3)cc2)sc1Cl.
What is the InChIKey of [5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl] acetate?
The InChIKey is BWURFYSZGVSCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N2O6S2/c1-11(28)32-21-19(23)34-22(27-21)26-20(29)18(33-17-9-4-13(24)10-16(17)25)12-2-5-14(6-3-12)35(30,31)15-7-8-15/h2-6,9-10,15,18H,7-8H2,1H3,(H,26,27,29).
What are the key properties of [5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl] acetate?
[5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl] acetate has a molecular weight of 542.97 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl] acetate is sourced from PubChem (CID 25261033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).