1-(2-ethylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol

C18H20N2O2S — CID 3570121

IUPAC1-(2-ethylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol
SMILESCC/N=c1\sc2ccccc2n1CC(O)COc1ccccc1
InChIInChI=1S/C18H20N2O2S/c1-2-19-18-20(16-10-6-7-11-17(16)23-18)12-14(21)13-22-15-8-4-3-5-9-15/h3-11,14,21H,2,12-13H2,1H3/b19-18-
InChIKeyWFIDMBLQNBLRND-HNENSFHCSA-N
MW328.44 g/mol
LogP3.06
Rot. Bonds6

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

1-(2-ethylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol (PubChem CID 3570121) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-(2-ethylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-(2-ethylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol
PubChem CID3570121
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name1-(2-ethylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol
SMILESCC/N=c1\sc2ccccc2n1CC(O)COc1ccccc1
InChIInChI=1S/C18H20N2O2S/c1-2-19-18-20(16-10-6-7-11-17(16)23-18)12-14(21)13-22-15-8-4-3-5-9-15/h3-11,14,21H,2,12-13H2,1H3/b19-18-
InChIKeyWFIDMBLQNBLRND-HNENSFHCSA-N
XLogP3.06
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.06
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
(2R)-1-(2-cyclohexylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol
CID 7538422
1-ethyl-3-(2-hydroxy-3-phenoxypropyl)benzimidazol-2-one
CID 53276332
(2S)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 745110
(2R)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 745112
(2R)-1-(3-heptyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 98123592
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 1151095
(2S)-1-(3,6-dibromocarbazol-9-yl)-3-phenoxypropan-2-ol
CID 52916664
1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 4982648
1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 658293
1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol iodide
CID 2885369
1-(4-methylphenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol
CID 43837450

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol?
The IUPAC name of 1-(2-ethylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol (CID 3570121) is 1-(2-ethylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-(2-ethylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol?
The canonical SMILES for 1-(2-ethylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol is CC/N=c1\sc2ccccc2n1CC(O)COc1ccccc1.
What is the InChIKey of 1-(2-ethylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol?
The InChIKey is WFIDMBLQNBLRND-HNENSFHCSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-2-19-18-20(16-10-6-7-11-17(16)23-18)12-14(21)13-22-15-8-4-3-5-9-15/h3-11,14,21H,2,12-13H2,1H3/b19-18-.
What are the key properties of 1-(2-ethylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol?
1-(2-ethylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol has a molecular weight of 328.44 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylimino-1,3-benzothiazol-3-yl)-3-phenoxypropan-2-ol is sourced from PubChem (CID 3570121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).