tert-butyl N-[(1R,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxypropan-2-yl]carbamate

C15H20N2O3S — CID 102101330

IUPACtert-butyl N-[(1R,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxypropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)c1nc2ccccc2s1
InChIInChI=1S/C15H20N2O3S/c1-9(16-14(19)20-15(2,3)4)12(18)13-17-10-7-5-6-8-11(10)21-13/h5-9,12,18H,1-4H3,(H,16,19)/t9-,12+/m0/s1
InChIKeyNPVXVWVBZSCUII-JOYOIKCWSA-N
MW308.40 g/mol
LogP3.24
Rot. Bonds3

About tert-butyl N-[(1R,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxypropan-2-yl]carbamate

tert-butyl N-[(1R,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxypropan-2-yl]carbamate (PubChem CID 102101330) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxypropan-2-yl]carbamate
PubChem CID102101330
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Nametert-butyl N-[(1R,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxypropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)c1nc2ccccc2s1
InChIInChI=1S/C15H20N2O3S/c1-9(16-14(19)20-15(2,3)4)12(18)13-17-10-7-5-6-8-11(10)21-13/h5-9,12,18H,1-4H3,(H,16,19)/t9-,12+/m0/s1
InChIKeyNPVXVWVBZSCUII-JOYOIKCWSA-N
XLogP3.24
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
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methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
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1-(1,3-benzothiazol-2-yl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
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(2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide
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(1S,2R)-1-(1,3-benzothiazol-2-yl)-2-methylbut-3-en-1-ol
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tert-butyl N-[5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]carbamate
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tert-butyl N-[(1R,2R)-1-(furan-2-yl)-1-hydroxypropan-2-yl]carbamate
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tert-butyl N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamate
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bromomethane;tert-butyl N-[3-(1,3-benzothiazol-2-yl)cyclobutyl]carbamate
CID 169112911
tert-butyl N-[1-(1,3-benzothiazol-2-ylamino)-3-(furan-2-yl)-1-oxopropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxypropan-2-yl]carbamate (CID 102101330) is tert-butyl N-[(1R,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxypropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)c1nc2ccccc2s1.
What is the InChIKey of tert-butyl N-[(1R,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxypropan-2-yl]carbamate?
The InChIKey is NPVXVWVBZSCUII-JOYOIKCWSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-9(16-14(19)20-15(2,3)4)12(18)13-17-10-7-5-6-8-11(10)21-13/h5-9,12,18H,1-4H3,(H,16,19)/t9-,12+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxypropan-2-yl]carbamate?
tert-butyl N-[(1R,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxypropan-2-yl]carbamate has a molecular weight of 308.40 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 102101330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).