methyl 3-[[2-[[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate

C28H26N2O9S2 — CID 59404920

IUPACmethyl 3-[[2-[[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
SMILESCOC(=O)c1cccc(Oc2cnc(NC(=O)c3cc(Oc4ccc(S(C)(=O)=O)cc4)cc(O[C@@H](C)CO)c3)s2)c1
InChIInChI=1S/C28H26N2O9S2/c1-17(16-31)37-22-12-19(13-23(14-22)38-20-7-9-24(10-8-20)41(3,34)35)26(32)30-28-29-15-25(40-28)39-21-6-4-5-18(11-21)27(33)36-2/h4-15,17,31H,16H2,1-3H3,(H,29,30,32)/t17-/m0/s1
InChIKeyQINXKUYFAJDUOJ-KRWDZBQOSA-N
MW598.66 g/mol
LogP4.93
Rot. Bonds11

About methyl 3-[[2-[[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate

methyl 3-[[2-[[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate (PubChem CID 59404920) has the molecular formula C28H26N2O9S2 and a molecular weight of 598.66 g/mol. Its IUPAC name is methyl 3-[[2-[[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
PubChem CID59404920
Molecular FormulaC28H26N2O9S2
Molecular Weight598.66 g/mol
Exact Mass598.11
IUPAC Namemethyl 3-[[2-[[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
SMILESCOC(=O)c1cccc(Oc2cnc(NC(=O)c3cc(Oc4ccc(S(C)(=O)=O)cc4)cc(O[C@@H](C)CO)c3)s2)c1
InChIInChI=1S/C28H26N2O9S2/c1-17(16-31)37-22-12-19(13-23(14-22)38-20-7-9-24(10-8-20)41(3,34)35)26(32)30-28-29-15-25(40-28)39-21-6-4-5-18(11-21)27(33)36-2/h4-15,17,31H,16H2,1-3H3,(H,29,30,32)/t17-/m0/s1
InChIKeyQINXKUYFAJDUOJ-KRWDZBQOSA-N
XLogP4.93
TPSA150.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]-5-(4-methylsulfonylphenoxy)benzamide
CID 88594262
[3-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]phenyl] 3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
CID 59404938
[3-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]phenyl] N-methylcarbamate
CID 59404935
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzamide
CID 10343697
4-diethoxyphosphorylphenol;N-[5-(4-diethoxyphosphorylphenoxy)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
CID 159614568
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide
CID 11510975
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 11719585
N-[5-[(6-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;5-[(6-methyl-3-pyridinyl)oxy]-1,3-thiazol-2-amine
CID 157320410
3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 71021564
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,2,5-thiadiazol-3-yl)benzamide
CID 59811571
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2H-triazol-4-yl)benzamide
CID 23093083
3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 87205538

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate?
The IUPAC name of methyl 3-[[2-[[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate (CID 59404920) is methyl 3-[[2-[[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate.
What is the SMILES notation for methyl 3-[[2-[[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate?
The canonical SMILES for methyl 3-[[2-[[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate is COC(=O)c1cccc(Oc2cnc(NC(=O)c3cc(Oc4ccc(S(C)(=O)=O)cc4)cc(O[C@@H](C)CO)c3)s2)c1.
What is the InChIKey of methyl 3-[[2-[[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate?
The InChIKey is QINXKUYFAJDUOJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H26N2O9S2/c1-17(16-31)37-22-12-19(13-23(14-22)38-20-7-9-24(10-8-20)41(3,34)35)26(32)30-28-29-15-25(40-28)39-21-6-4-5-18(11-21)27(33)36-2/h4-15,17,31H,16H2,1-3H3,(H,29,30,32)/t17-/m0/s1.
What are the key properties of methyl 3-[[2-[[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate?
methyl 3-[[2-[[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate has a molecular weight of 598.66 g/mol, XLogP of 4.93, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate is sourced from PubChem (CID 59404920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).