4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]sulfanyl-1-benzothiophene-2-carboxylic acid

C28H21Cl2NO4S2 — CID 25132749

IUPAC4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]sulfanyl-1-benzothiophene-2-carboxylic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(Sc2cccc3sc(C(=O)O)cc23)cc1
InChIInChI=1S/C28H21Cl2NO4S2/c1-15(2)27-19(26(31-35-27)25-20(29)5-3-6-21(25)30)14-34-16-9-11-17(12-10-16)36-22-7-4-8-23-18(22)13-24(37-23)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33)
InChIKeyVZCDJGUSVCYHHR-UHFFFAOYSA-N
MW570.52 g/mol
LogP9.41
Rot. Bonds8

About 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]sulfanyl-1-benzothiophene-2-carboxylic acid

4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]sulfanyl-1-benzothiophene-2-carboxylic acid (PubChem CID 25132749) has the molecular formula C28H21Cl2NO4S2 and a molecular weight of 570.52 g/mol. Its IUPAC name is 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]sulfanyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]sulfanyl-1-benzothiophene-2-carboxylic acid
PubChem CID25132749
Molecular FormulaC28H21Cl2NO4S2
Molecular Weight570.52 g/mol
Exact Mass569.03
IUPAC Name4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]sulfanyl-1-benzothiophene-2-carboxylic acid
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(Sc2cccc3sc(C(=O)O)cc23)cc1
InChIInChI=1S/C28H21Cl2NO4S2/c1-15(2)27-19(26(31-35-27)25-20(29)5-3-6-21(25)30)14-34-16-9-11-17(12-10-16)36-22-7-4-8-23-18(22)13-24(37-23)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33)
InChIKeyVZCDJGUSVCYHHR-UHFFFAOYSA-N
XLogP9.41
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.52
LogP ≤ 59.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methylquinoline-2-carboxylic acid
CID 53322705
methyl 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoate
CID 146302377
methyl 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]anilino]benzoate
CID 69143691
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]methoxy]benzoic acid
CID 10256324
2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-6-carboxylic acid
CID 58088361
4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenol
CID 69209967
CID 153394994
CID 153394994
3-[(Z)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 93473773
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-methylsulfamoyl]benzoic acid
CID 58755323
1-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]methyl]indole-6-carboxylic acid
CID 56673082
3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid
CID 10554022
3-[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1H-inden-2-yl]benzoic acid
CID 25167370

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]sulfanyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]sulfanyl-1-benzothiophene-2-carboxylic acid (CID 25132749) is 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]sulfanyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]sulfanyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]sulfanyl-1-benzothiophene-2-carboxylic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(Sc2cccc3sc(C(=O)O)cc23)cc1.
What is the InChIKey of 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]sulfanyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is VZCDJGUSVCYHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2NO4S2/c1-15(2)27-19(26(31-35-27)25-20(29)5-3-6-21(25)30)14-34-16-9-11-17(12-10-16)36-22-7-4-8-23-18(22)13-24(37-23)28(32)33/h3-13,15H,14H2,1-2H3,(H,32,33).
What are the key properties of 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]sulfanyl-1-benzothiophene-2-carboxylic acid?
4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]sulfanyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 570.52 g/mol, XLogP of 9.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]sulfanyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 25132749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).