methyl 4-[4-[3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-3-oxopropyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzoate

C37H36FNO4S — CID 159375931

IUPACmethyl 4-[4-[3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-3-oxopropyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzoate
SMILESCOC(=O)c1ccc(C23CCC(CC(C(=O)C45CC(F)(C4)C5)c4cccc(-c5ccc6nc(C)sc6c5)c4)(CC2)CO3)cc1
InChIInChI=1S/C37H36FNO4S/c1-23-39-30-11-8-26(17-31(30)44-23)25-4-3-5-27(16-25)29(32(40)35-19-36(38,20-35)21-35)18-34-12-14-37(15-13-34,43-22-34)28-9-6-24(7-10-28)33(41)42-2/h3-11,16-17,29H,12-15,18-22H2,1-2H3
InChIKeyLKHWMPYMSIGTMH-UHFFFAOYSA-N
MW609.76 g/mol
LogP8.48
Rot. Bonds8

About methyl 4-[4-[3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-3-oxopropyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzoate

methyl 4-[4-[3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-3-oxopropyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzoate (PubChem CID 159375931) has the molecular formula C37H36FNO4S and a molecular weight of 609.76 g/mol. Its IUPAC name is methyl 4-[4-[3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-3-oxopropyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-3-oxopropyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzoate
PubChem CID159375931
Molecular FormulaC37H36FNO4S
Molecular Weight609.76 g/mol
Exact Mass609.23
IUPAC Namemethyl 4-[4-[3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-3-oxopropyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzoate
SMILESCOC(=O)c1ccc(C23CCC(CC(C(=O)C45CC(F)(C4)C5)c4cccc(-c5ccc6nc(C)sc6c5)c4)(CC2)CO3)cc1
InChIInChI=1S/C37H36FNO4S/c1-23-39-30-11-8-26(17-31(30)44-23)25-4-3-5-27(16-25)29(32(40)35-19-36(38,20-35)21-35)18-34-12-14-37(15-13-34,43-22-34)28-9-6-24(7-10-28)33(41)42-2/h3-11,16-17,29H,12-15,18-22H2,1-2H3
InChIKeyLKHWMPYMSIGTMH-UHFFFAOYSA-N
XLogP8.48
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.76
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-3-oxopropyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[[1-(4-methoxyphenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide
CID 171474463
N-[[1-(4-cyanophenyl)-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]acetamide
CID 171473914
methyl 3-[4-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]benzoate
CID 138584881
3-fluoro-N-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-N-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]pentyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 166977338
N-[[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[4-(2-methyl-1,3-benzothiazol-6-yl)-2-pyridinyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 162265993
N-[2-fluoro-3-(4-methoxybutoxy)phenyl]-2-methyl-1,3-benzothiazole-6-carboxamide
CID 68988013
N-[2-fluoro-3-(3-methoxypropoxy)phenyl]-2-methyl-1,3-benzothiazole-6-carboxamide
CID 68987630
methyl 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamothioylcarbamoyl]benzoate
CID 5046623
[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]methanamine
CID 116993973
N-(methoxymethyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 68765772
N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenylbenzamide
CID 3386636
methyl 4-[6-(1-hydroxybutyl)-1,3-benzothiazol-2-yl]benzoate
CID 89482246

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-3-oxopropyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-3-oxopropyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzoate (CID 159375931) is methyl 4-[4-[3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-3-oxopropyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-3-oxopropyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-3-oxopropyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzoate is COC(=O)c1ccc(C23CCC(CC(C(=O)C45CC(F)(C4)C5)c4cccc(-c5ccc6nc(C)sc6c5)c4)(CC2)CO3)cc1.
What is the InChIKey of methyl 4-[4-[3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-3-oxopropyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzoate?
The InChIKey is LKHWMPYMSIGTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FNO4S/c1-23-39-30-11-8-26(17-31(30)44-23)25-4-3-5-27(16-25)29(32(40)35-19-36(38,20-35)21-35)18-34-12-14-37(15-13-34,43-22-34)28-9-6-24(7-10-28)33(41)42-2/h3-11,16-17,29H,12-15,18-22H2,1-2H3.
What are the key properties of methyl 4-[4-[3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-3-oxopropyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzoate?
methyl 4-[4-[3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-3-oxopropyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzoate has a molecular weight of 609.76 g/mol, XLogP of 8.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-[3-(2-methyl-1,3-benzothiazol-6-yl)phenyl]-3-oxopropyl]-2-oxabicyclo[2.2.2]octan-1-yl]benzoate is sourced from PubChem (CID 159375931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).