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

C29H27Cl2FN2O5S — CID 121410759

IUPAC2-[(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
SMILESCC1(C)C[C@@H](OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CC[C@]1(O)c1nc2c(F)cc(C(=O)O)cc2s1
InChIInChI=1S/C29H27Cl2FN2O5S/c1-28(2)12-16(8-9-29(28,37)27-33-24-20(32)10-15(26(35)36)11-21(24)40-27)38-13-17-23(34-39-25(17)14-6-7-14)22-18(30)4-3-5-19(22)31/h3-5,10-11,14,16,37H,6-9,12-13H2,1-2H3,(H,35,36)/t16-,29-/m0/s1
InChIKeyBBLKGNLHTAFNHK-OFJJUDJNSA-N
MW605.52 g/mol
LogP7.96
Rot. Bonds7

About 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

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 (PubChem CID 121410759) has the molecular formula C29H27Cl2FN2O5S and a molecular weight of 605.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID121410759
Molecular FormulaC29H27Cl2FN2O5S
Molecular Weight605.52 g/mol
Exact Mass604.10
IUPAC Name2-[(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
SMILESCC1(C)C[C@@H](OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CC[C@]1(O)c1nc2c(F)cc(C(=O)O)cc2s1
InChIInChI=1S/C29H27Cl2FN2O5S/c1-28(2)12-16(8-9-29(28,37)27-33-24-20(32)10-15(26(35)36)11-21(24)40-27)38-13-17-23(34-39-25(17)14-6-7-14)22-18(30)4-3-5-19(22)31/h3-5,10-11,14,16,37H,6-9,12-13H2,1-2H3,(H,35,36)/t16-,29-/m0/s1
InChIKeyBBLKGNLHTAFNHK-OFJJUDJNSA-N
XLogP7.96
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.52
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
(1R,5S)-8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-3-ol;2-[(1R,5S)-8-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-hydroxy-3-bicyclo[3.2.1]octanyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 159934990
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
2-[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.1.1]heptan-3-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 155401768
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid
CID 121411016
2-[3-[[5-cyclopropyl-3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 140726425
2-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 138584930
2-[[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]-1-bicyclo[2.2.2]octanyl]methoxy]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 138601968
2-[4-[[5-cyclopropyl-3-[1-methyl-6-oxo-2-(trifluoromethoxy)-3-pyridinyl]-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 121420758
N-[2-[(1S,5R)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]-4-fluoro-1,3-benzothiazol-6-yl]formamide
CID 121425363
2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 130294779

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C[C@@H](OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CC[C@]1(O)c1nc2c(F)cc(C(=O)O)cc2s1.
What is the InChIKey of 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?
The InChIKey is BBLKGNLHTAFNHK-OFJJUDJNSA-N. The full InChI is InChI=1S/C29H27Cl2FN2O5S/c1-28(2)12-16(8-9-29(28,37)27-33-24-20(32)10-15(26(35)36)11-21(24)40-27)38-13-17-23(34-39-25(17)14-6-7-14)22-18(30)4-3-5-19(22)31/h3-5,10-11,14,16,37H,6-9,12-13H2,1-2H3,(H,35,36)/t16-,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 605.52 g/mol, XLogP of 7.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121410759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).