methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate

C28H23FN2O7S2 — CID 87075967

IUPACmethyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2cnc(NC(=O)C(Oc3cccc(F)c3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)cc1
InChIInChI=1S/C28H23FN2O7S2/c1-36-27(33)18-5-9-20(10-6-18)37-24-16-30-28(39-24)31-26(32)25(38-21-4-2-3-19(29)15-21)17-7-11-22(12-8-17)40(34,35)23-13-14-23/h2-12,15-16,23,25H,13-14H2,1H3,(H,30,31,32)
InChIKeyYEAJHSTUHSSACO-UHFFFAOYSA-N
MW582.63 g/mol
LogP5.56
Rot. Bonds10

About methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate

methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate (PubChem CID 87075967) has the molecular formula C28H23FN2O7S2 and a molecular weight of 582.63 g/mol. Its IUPAC name is methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
PubChem CID87075967
Molecular FormulaC28H23FN2O7S2
Molecular Weight582.63 g/mol
Exact Mass582.09
IUPAC Namemethyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2cnc(NC(=O)C(Oc3cccc(F)c3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)cc1
InChIInChI=1S/C28H23FN2O7S2/c1-36-27(33)18-5-9-20(10-6-18)37-24-16-30-28(39-24)31-26(32)25(38-21-4-2-3-19(29)15-21)17-7-11-22(12-8-17)40(34,35)23-13-14-23/h2-12,15-16,23,25H,13-14H2,1H3,(H,30,31,32)
InChIKeyYEAJHSTUHSSACO-UHFFFAOYSA-N
XLogP5.56
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[[2-(2,4-difluorophenoxy)-2-[4-(oxan-4-ylsulfonyl)phenyl]acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
CID 56592787
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87075836
4-[[2-[[2-(3-chloro-4-fluorophenoxy)-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87075837
methyl 5-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-fluorobenzoate
CID 88861769
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-piperidin-4-yloxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 87570518
ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
CID 88861633
(2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide
CID 88972975
2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
CID 86669564
4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,3-dihydro-1H-inden-2-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid
CID 56846850
N-[5-(4-cyanophenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetamide
CID 56592624
2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(1,2-dihydroxyethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
CID 87076050
2-[4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]phenyl]-2-methylpropanoic acid
CID 88861637

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate (CID 87075967) is methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate is COC(=O)c1ccc(Oc2cnc(NC(=O)C(Oc3cccc(F)c3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)cc1.
What is the InChIKey of methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate?
The InChIKey is YEAJHSTUHSSACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O7S2/c1-36-27(33)18-5-9-20(10-6-18)37-24-16-30-28(39-24)31-26(32)25(38-21-4-2-3-19(29)15-21)17-7-11-22(12-8-17)40(34,35)23-13-14-23/h2-12,15-16,23,25H,13-14H2,1H3,(H,30,31,32).
What are the key properties of methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate?
methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate has a molecular weight of 582.63 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate is sourced from PubChem (CID 87075967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).