2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid

C27H24Cl2N2O5S — CID 121411016

IUPAC2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(C3(O)CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)sc2c1
InChIInChI=1S/C27H24Cl2N2O5S/c28-18-2-1-3-19(29)22(18)23-17(24(36-31-23)14-4-5-14)13-35-16-8-10-27(34,11-9-16)26-30-20-7-6-15(25(32)33)12-21(20)37-26/h1-3,6-7,12,14,16,34H,4-5,8-11,13H2,(H,32,33)
InChIKeyBZQMHJSBRPJVBS-UHFFFAOYSA-N
MW559.47 g/mol
LogP7.18
Rot. Bonds7

About 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid

2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 121411016) has the molecular formula C27H24Cl2N2O5S and a molecular weight of 559.47 g/mol. Its IUPAC name is 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid
PubChem CID121411016
Molecular FormulaC27H24Cl2N2O5S
Molecular Weight559.47 g/mol
Exact Mass558.08
IUPAC Name2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(C3(O)CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)sc2c1
InChIInChI=1S/C27H24Cl2N2O5S/c28-18-2-1-3-19(29)22(18)23-17(24(36-31-23)14-4-5-14)13-35-16-8-10-27(34,11-9-16)26-30-20-7-6-15(25(32)33)12-21(20)37-26/h1-3,6-7,12,14,16,34H,4-5,8-11,13H2,(H,32,33)
InChIKeyBZQMHJSBRPJVBS-UHFFFAOYSA-N
XLogP7.18
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.47
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[3-[2,6-bis(difluoromethyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid
CID 121410743
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 121420744
1-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclohexan-1-ol
CID 121410927
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-6-carboxylic acid
CID 138601999
2-[4-[[5-cyclopropyl-3-[2-(1-fluoroethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid
CID 121425231
2-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]-1,3-benzothiazole-6-carboxylic acid
CID 139405001
2-[(1R,4S)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxy-2,2-dimethylcyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 121410759
2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 121420795
(1R,5S)-8-(6-bromo-1,3-benzothiazol-2-yl)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-ol
CID 121411100
2-[4-[[3-(3-chloro-5-methyl-4-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 121425256
4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-[4-methyl-6-(2H-tetrazol-5-yl)-1,3-benzothiazol-2-yl]cyclohexan-1-ol
CID 121420779
cyclopropanesulfonamide;2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid;2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-N-cyclopropylsulfonyl-1,3-benzothiazole-6-carboxamide
CID 157250832

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid (CID 121411016) is 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(C3(O)CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)sc2c1.
What is the InChIKey of 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is BZQMHJSBRPJVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N2O5S/c28-18-2-1-3-19(29)22(18)23-17(24(36-31-23)14-4-5-14)13-35-16-8-10-27(34,11-9-16)26-30-20-7-6-15(25(32)33)12-21(20)37-26/h1-3,6-7,12,14,16,34H,4-5,8-11,13H2,(H,32,33).
What are the key properties of 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid?
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 559.47 g/mol, XLogP of 7.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 121411016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).