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

C29H26Cl2N2OS — CID 175950498

IUPAC4-[(E)-2-[4-(1,3-benzothiazol-2-yl)-1-bicyclo[2.2.2]octanyl]ethenyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
SMILESClc1cccc(Cl)c1-c1noc(C2CC2)c1/C=C/C12CCC(c3nc4ccccc4s3)(CC1)CC2
InChIInChI=1S/C29H26Cl2N2OS/c30-20-4-3-5-21(31)24(20)25-19(26(34-33-25)18-8-9-18)10-11-28-12-15-29(16-13-28,17-14-28)27-32-22-6-1-2-7-23(22)35-27/h1-7,10-11,18H,8-9,12-17H2/b11-10+
InChIKeyNHCFMWDDTJSIJV-ZHACJKMWSA-N
MW521.51 g/mol
LogP9.44
Rot. Bonds5

About 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

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 (PubChem CID 175950498) has the molecular formula C29H26Cl2N2OS and a molecular weight of 521.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(E)-2-[4-(1,3-benzothiazol-2-yl)-1-bicyclo[2.2.2]octanyl]ethenyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
PubChem CID175950498
Molecular FormulaC29H26Cl2N2OS
Molecular Weight521.51 g/mol
Exact Mass520.11
IUPAC Name4-[(E)-2-[4-(1,3-benzothiazol-2-yl)-1-bicyclo[2.2.2]octanyl]ethenyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
SMILESClc1cccc(Cl)c1-c1noc(C2CC2)c1/C=C/C12CCC(c3nc4ccccc4s3)(CC1)CC2
InChIInChI=1S/C29H26Cl2N2OS/c30-20-4-3-5-21(31)24(20)25-19(26(34-33-25)18-8-9-18)10-11-28-12-15-29(16-13-28,17-14-28)27-32-22-6-1-2-7-23(22)35-27/h1-7,10-11,18H,8-9,12-17H2/b11-10+
InChIKeyNHCFMWDDTJSIJV-ZHACJKMWSA-N
XLogP9.44
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.51
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

2-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 138602244
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
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
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-ethenyl-1,2-oxazole
CID 138592228
(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
(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
4-[5-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.1]heptanyl]-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid
CID 170172981
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-[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
3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carbaldehyde
CID 164823176
2-[4-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
CID 142582176
2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
CID 155091002

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Clc1cccc(Cl)c1-c1noc(C2CC2)c1/C=C/C12CCC(c3nc4ccccc4s3)(CC1)CC2.
What is the InChIKey of 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?
The InChIKey is NHCFMWDDTJSIJV-ZHACJKMWSA-N. The full InChI is InChI=1S/C29H26Cl2N2OS/c30-20-4-3-5-21(31)24(20)25-19(26(34-33-25)18-8-9-18)10-11-28-12-15-29(16-13-28,17-14-28)27-32-22-6-1-2-7-23(22)35-27/h1-7,10-11,18H,8-9,12-17H2/b11-10+.
What are the key properties of 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?
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 has a molecular weight of 521.51 g/mol, XLogP of 9.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175950498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).