(2R)-1-(2-cyclohexylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol

C22H26N2O2S — CID 7538422

IUPAC(2R)-1-(2-cyclohexylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol
SMILESO[C@@H](COc1ccccc1)Cn1/c(=N/C2CCCCC2)sc2ccccc21
InChIInChI=1S/C22H26N2O2S/c25-18(16-26-19-11-5-2-6-12-19)15-24-20-13-7-8-14-21(20)27-22(24)23-17-9-3-1-4-10-17/h2,5-8,11-14,17-18,25H,1,3-4,9-10,15-16H2/b23-22-/t18-/m1/s1
InChIKeyPAWJDRDAQUEAHQ-LINNUKDLSA-N
MW382.53 g/mol
LogP4.38
Rot. Bonds6

About (2R)-1-(2-cyclohexylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol

(2R)-1-(2-cyclohexylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol (PubChem CID 7538422) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is (2R)-1-(2-cyclohexylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-(2-cyclohexylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol
PubChem CID7538422
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name(2R)-1-(2-cyclohexylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol
SMILESO[C@@H](COc1ccccc1)Cn1/c(=N/C2CCCCC2)sc2ccccc21
InChIInChI=1S/C22H26N2O2S/c25-18(16-26-19-11-5-2-6-12-19)15-24-20-13-7-8-14-21(20)27-22(24)23-17-9-3-1-4-10-17/h2,5-8,11-14,17-18,25H,1,3-4,9-10,15-16H2/b23-22-/t18-/m1/s1
InChIKeyPAWJDRDAQUEAHQ-LINNUKDLSA-N
XLogP4.38
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(2R)-2-hydroxy-3-phenoxypropyl]-1,3-benzothiazol-2-ylidene]acetamide
CID 1400481
1-(2-ethylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol
CID 3570121
(2S)-1-[(2R)-2-methylpiperidin-1-yl]-3-phenoxypropan-2-ol
CID 51423161
(2S)-1-[(2S)-2-methylpiperidin-1-yl]-3-phenoxypropan-2-ol
CID 51423190
(2R)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 745112
(2S)-1-[(3S)-3-methylpiperidin-1-yl]-3-phenoxypropan-2-ol
CID 7447463
(2S)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 745110
1-phenoxy-3-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-2-ol
CID 20543096
1-[3-(azepan-1-yl)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 111108788
1-(2-methylpyrrolidin-1-yl)-3-phenoxypropan-2-ol
CID 3125455
1-ethyl-3-(2-hydroxy-3-phenoxypropyl)benzimidazol-2-one
CID 53276332
1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 658293

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-cyclohexylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol?
The IUPAC name of (2R)-1-(2-cyclohexylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol (CID 7538422) is (2R)-1-(2-cyclohexylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol.
What is the SMILES notation for (2R)-1-(2-cyclohexylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol?
The canonical SMILES for (2R)-1-(2-cyclohexylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol is O[C@@H](COc1ccccc1)Cn1/c(=N/C2CCCCC2)sc2ccccc21.
What is the InChIKey of (2R)-1-(2-cyclohexylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol?
The InChIKey is PAWJDRDAQUEAHQ-LINNUKDLSA-N. The full InChI is InChI=1S/C22H26N2O2S/c25-18(16-26-19-11-5-2-6-12-19)15-24-20-13-7-8-14-21(20)27-22(24)23-17-9-3-1-4-10-17/h2,5-8,11-14,17-18,25H,1,3-4,9-10,15-16H2/b23-22-/t18-/m1/s1.
What are the key properties of (2R)-1-(2-cyclohexylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol?
(2R)-1-(2-cyclohexylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol has a molecular weight of 382.53 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-cyclohexylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol is sourced from PubChem (CID 7538422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).