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

C29H24Cl2N2O4S — CID 130388868

IUPAC2-[(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
SMILESO=Cc1ccc2nc([C@]3(O)[C@@H]4CC5[C@H]3CC5(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1
InChIInChI=1S/C29H24Cl2N2O4S/c30-20-2-1-3-21(31)24(20)25-17(26(37-33-25)15-5-6-15)13-36-28-10-16-9-18(28)19(11-28)29(16,35)27-32-22-7-4-14(12-34)8-23(22)38-27/h1-4,7-8,12,15-16,18-19,35H,5-6,9-11,13H2/t16-,18?,19-,28?,29+/m1/s1
InChIKeyKDEYZDWJWNHPGY-DLFBYOABSA-N
MW567.49 g/mol
LogP7.15
Rot. Bonds7

About 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

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 (PubChem CID 130388868) has the molecular formula C29H24Cl2N2O4S and a molecular weight of 567.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID130388868
Molecular FormulaC29H24Cl2N2O4S
Molecular Weight567.49 g/mol
Exact Mass566.08
IUPAC Name2-[(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
SMILESO=Cc1ccc2nc([C@]3(O)[C@@H]4CC5[C@H]3CC5(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1
InChIInChI=1S/C29H24Cl2N2O4S/c30-20-2-1-3-21(31)24(20)25-17(26(37-33-25)15-5-6-15)13-36-28-10-16-9-18(28)19(11-28)29(16,35)27-32-22-7-4-14(12-34)8-23(22)38-27/h1-4,7-8,12,15-16,18-19,35H,5-6,9-11,13H2/t16-,18?,19-,28?,29+/m1/s1
InChIKeyKDEYZDWJWNHPGY-DLFBYOABSA-N
XLogP7.15
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.49
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 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 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
(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
(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-[(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
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
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-hydroxycyclohexyl]-1,3-benzothiazole-6-carboxylic acid
CID 121411016
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
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-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3-benzoxazole-6-carbaldehyde
CID 142313128
(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-[[2-[(1S,2S,5R,7S,9S)-7-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-9-hydroxy-9-tetracyclo[3.3.1.01,3.02,7]nonanyl]-4-fluoro-1,3-benzothiazole-6-carbonyl]amino]acetic acid
CID 145100726
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=Cc1ccc2nc([C@]3(O)[C@@H]4CC5[C@H]3CC5(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)sc2c1.
What is the InChIKey of 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?
The InChIKey is KDEYZDWJWNHPGY-DLFBYOABSA-N. The full InChI is InChI=1S/C29H24Cl2N2O4S/c30-20-2-1-3-21(31)24(20)25-17(26(37-33-25)15-5-6-15)13-36-28-10-16-9-18(28)19(11-28)29(16,35)27-32-22-7-4-14(12-34)8-23(22)38-27/h1-4,7-8,12,15-16,18-19,35H,5-6,9-11,13H2/t16-,18?,19-,28?,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 567.49 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130388868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).