4-[[1-(1,3-benzothiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole

C27H24Cl2N2O3S — CID 175950455

IUPAC4-[[1-(1,3-benzothiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
SMILESClc1cccc(Cl)c1-c1noc(C2CC2)c1COC12CCC(c3nc4ccccc4s3)(CC1)OC2
InChIInChI=1S/C27H24Cl2N2O3S/c28-18-4-3-5-19(29)22(18)23-17(24(34-31-23)16-8-9-16)14-32-26-10-12-27(13-11-26,33-15-26)25-30-20-6-1-2-7-21(20)35-25/h1-7,16H,8-15H2
InChIKeyWPEDIJKPWDXILO-UHFFFAOYSA-N
MW527.47 g/mol
LogP7.89
Rot. Bonds6

About 4-[[1-(1,3-benzothiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole

4-[[1-(1,3-benzothiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole (PubChem CID 175950455) has the molecular formula C27H24Cl2N2O3S and a molecular weight of 527.47 g/mol. Its IUPAC name is 4-[[1-(1,3-benzothiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole.

Molecular Properties

Compound Name4-[[1-(1,3-benzothiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
PubChem CID175950455
Molecular FormulaC27H24Cl2N2O3S
Molecular Weight527.47 g/mol
Exact Mass526.09
IUPAC Name4-[[1-(1,3-benzothiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
SMILESClc1cccc(Cl)c1-c1noc(C2CC2)c1COC12CCC(c3nc4ccccc4s3)(CC1)OC2
InChIInChI=1S/C27H24Cl2N2O3S/c28-18-4-3-5-19(29)22(18)23-17(24(34-31-23)16-8-9-16)14-32-26-10-12-27(13-11-26,33-15-26)25-30-20-6-1-2-7-21(20)35-25/h1-7,16H,8-15H2
InChIKeyWPEDIJKPWDXILO-UHFFFAOYSA-N
XLogP7.89
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.47
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[1-(1,3-benzothiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole with MolForge

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Related Compounds

(1R,3S)-2-(1,3-benzothiazol-2-yl)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]adamantan-2-ol
CID 121410770
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
(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
1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanol
CID 175987541
4-[(E)-2-[4-(1,3-benzothiazol-2-yl)-1-bicyclo[2.2.2]octanyl]ethenyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 175950498
1,3-benzothiazol-2-ylmethanol;5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(8-methyl-4-tricyclo[4.2.1.01,4]nonanyl)oxymethyl]-1,2-oxazole;ethane
CID 145100849
(1R,3S)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(6-isocyano-1,3-benzothiazol-2-yl)adamantan-2-ol
CID 140726559
2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-7-carboxylic acid
CID 138602089
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid
CID 121411016
4-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]benzoic acid
CID 138584437
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]quinazoline-6-carboxylic acid
CID 138584797
2-[(1R,2S,3R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-hydroxy-2-tricyclo[3.2.1.03,6]octanyl]-1,3-benzothiazole-6-carbaldehyde
CID 130388868

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1,3-benzothiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole?
The IUPAC name of 4-[[1-(1,3-benzothiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole (CID 175950455) is 4-[[1-(1,3-benzothiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole.
What is the SMILES notation for 4-[[1-(1,3-benzothiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole?
The canonical SMILES for 4-[[1-(1,3-benzothiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole is Clc1cccc(Cl)c1-c1noc(C2CC2)c1COC12CCC(c3nc4ccccc4s3)(CC1)OC2.
What is the InChIKey of 4-[[1-(1,3-benzothiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole?
The InChIKey is WPEDIJKPWDXILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N2O3S/c28-18-4-3-5-19(29)22(18)23-17(24(34-31-23)16-8-9-16)14-32-26-10-12-27(13-11-26,33-15-26)25-30-20-6-1-2-7-21(20)35-25/h1-7,16H,8-15H2.
What are the key properties of 4-[[1-(1,3-benzothiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole?
4-[[1-(1,3-benzothiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole has a molecular weight of 527.47 g/mol, XLogP of 7.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1,3-benzothiazol-2-yl)-2-oxabicyclo[2.2.2]octan-4-yl]oxymethyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole is sourced from PubChem (CID 175950455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).