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

C27H25ClFN3O5S — CID 121425256

IUPAC2-[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
SMILESCc1cncc(Cl)c1-c1noc(C2CC2)c1COC1CCC(O)(c2nc3c(F)cc(C(=O)O)cc3s2)CC1
InChIInChI=1S/C27H25ClFN3O5S/c1-13-10-30-11-18(28)21(13)22-17(24(37-32-22)14-2-3-14)12-36-16-4-6-27(35,7-5-16)26-31-23-19(29)8-15(25(33)34)9-20(23)38-26/h8-11,14,16,35H,2-7,12H2,1H3,(H,33,34)
InChIKeyLLSVMCQOFBRMIU-UHFFFAOYSA-N
MW558.03 g/mol
LogP6.37
Rot. Bonds7

About 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

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 (PubChem CID 121425256) has the molecular formula C27H25ClFN3O5S and a molecular weight of 558.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID121425256
Molecular FormulaC27H25ClFN3O5S
Molecular Weight558.03 g/mol
Exact Mass557.12
IUPAC Name2-[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
SMILESCc1cncc(Cl)c1-c1noc(C2CC2)c1COC1CCC(O)(c2nc3c(F)cc(C(=O)O)cc3s2)CC1
InChIInChI=1S/C27H25ClFN3O5S/c1-13-10-30-11-18(28)21(13)22-17(24(37-32-22)14-2-3-14)12-36-16-4-6-27(35,7-5-16)26-31-23-19(29)8-15(25(33)34)9-20(23)38-26/h8-11,14,16,35H,2-7,12H2,1H3,(H,33,34)
InChIKeyLLSVMCQOFBRMIU-UHFFFAOYSA-N
XLogP6.37
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.03
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
(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
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
2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
CID 59054383
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
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cncc(Cl)c1-c1noc(C2CC2)c1COC1CCC(O)(c2nc3c(F)cc(C(=O)O)cc3s2)CC1.
What is the InChIKey of 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?
The InChIKey is LLSVMCQOFBRMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O5S/c1-13-10-30-11-18(28)21(13)22-17(24(37-32-22)14-2-3-14)12-36-16-4-6-27(35,7-5-16)26-31-23-19(29)8-15(25(33)34)9-20(23)38-26/h8-11,14,16,35H,2-7,12H2,1H3,(H,33,34).
What are the key properties of 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?
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 has a molecular weight of 558.03 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121425256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).