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

C26H22BrCl2FN2O3S — CID 121410927

IUPAC1-(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
SMILESOC1(c2nc3cc(F)c(Br)cc3s2)CCC(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CC1
InChIInChI=1S/C26H22BrCl2FN2O3S/c27-16-10-21-20(11-19(16)30)31-25(36-21)26(33)8-6-14(7-9-26)34-12-15-23(32-35-24(15)13-4-5-13)22-17(28)2-1-3-18(22)29/h1-3,10-11,13-14,33H,4-9,12H2
InChIKeyACOKYOZQUHOWRZ-UHFFFAOYSA-N
MW612.35 g/mol
LogP8.38
Rot. Bonds6

About 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

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 (PubChem CID 121410927) has the molecular formula C26H22BrCl2FN2O3S and a molecular weight of 612.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID121410927
Molecular FormulaC26H22BrCl2FN2O3S
Molecular Weight612.35 g/mol
Exact Mass609.99
IUPAC Name1-(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
SMILESOC1(c2nc3cc(F)c(Br)cc3s2)CCC(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CC1
InChIInChI=1S/C26H22BrCl2FN2O3S/c27-16-10-21-20(11-19(16)30)31-25(36-21)26(33)8-6-14(7-9-26)34-12-15-23(32-35-24(15)13-4-5-13)22-17(28)2-1-3-18(22)29/h1-3,10-11,13-14,33H,4-9,12H2
InChIKeyACOKYOZQUHOWRZ-UHFFFAOYSA-N
XLogP8.38
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.35
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid
CID 121411016
(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-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-4-methoxy-1,3-benzothiazole-6-carboxylic acid
CID 121420744
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-[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-[(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
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
(2R)-2-(1,3-benzothiazol-2-yl)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.3.1]nonan-2-ol
CID 121429047
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-[(1R,3S,5R,6S,8S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-6-methyl-8-bicyclo[3.2.1]octanyl]-1,3-benzothiazole-6-carbonitrile
CID 130388812
5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclooctan-1-ol
CID 138508088

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OC1(c2nc3cc(F)c(Br)cc3s2)CCC(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CC1.
What is the InChIKey of 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?
The InChIKey is ACOKYOZQUHOWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrCl2FN2O3S/c27-16-10-21-20(11-19(16)30)31-25(36-21)26(33)8-6-14(7-9-26)34-12-15-23(32-35-24(15)13-4-5-13)22-17(28)2-1-3-18(22)29/h1-3,10-11,13-14,33H,4-9,12H2.
What are the key properties of 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?
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 has a molecular weight of 612.35 g/mol, XLogP of 8.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121410927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).