tert-butyl N-[3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropyl]carbamate

C15H20N2O4S — CID 170832283

IUPACtert-butyl N-[3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1nc2ccccc2s1
InChIInChI=1S/C15H20N2O4S/c1-15(2,3)21-14(20)16-8-10(18)12(19)13-17-9-6-4-5-7-11(9)22-13/h4-7,10,12,18-19H,8H2,1-3H3,(H,16,20)
InChIKeyIOZJIOOKKWSYKX-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.22
Rot. Bonds4

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

tert-butyl N-[3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170832283) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is tert-butyl N-[3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropyl]carbamate
PubChem CID170832283
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Nametert-butyl N-[3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1nc2ccccc2s1
InChIInChI=1S/C15H20N2O4S/c1-15(2,3)21-14(20)16-8-10(18)12(19)13-17-9-6-4-5-7-11(9)22-13/h4-7,10,12,18-19H,8H2,1-3H3,(H,16,20)
InChIKeyIOZJIOOKKWSYKX-UHFFFAOYSA-N
XLogP2.22
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(1R,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxypropan-2-yl]carbamate
CID 102101330
tert-butyl N-[3-(1-benzothiophen-2-yl)-2,3-dihydroxypropyl]carbamate
CID 170832259
tert-butyl N-[2,3-dihydroxy-3-(2H-indazol-3-yl)propyl]carbamate
CID 170832275
2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 170832200
tert-butyl N-[2,3-dihydroxy-3-(5-methyl-1,3-thiazol-2-yl)propyl]carbamate
CID 170831524
tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate
CID 170831522
tert-butyl N-[2,3-dihydroxy-3-(5-phenylthiophen-2-yl)propyl]carbamate
CID 170832840
tert-butyl N-[3-(4-formyl-1,3-thiazol-2-yl)-2,3-dihydroxypropyl]carbamate
CID 170831615
3-(1,3-benzothiazol-2-yl)-N-(3,3-diphenylpropyl)-2,3-dihydroxypropanamide
CID 112797370
tert-butyl N-[3-(2-fluorosulfonylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832430
methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thiophene-2-carboxylate
CID 170831971
tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropyl]carbamate (CID 170832283) is tert-butyl N-[3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1nc2ccccc2s1.
What is the InChIKey of tert-butyl N-[3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is IOZJIOOKKWSYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-15(2,3)21-14(20)16-8-10(18)12(19)13-17-9-6-4-5-7-11(9)22-13/h4-7,10,12,18-19H,8H2,1-3H3,(H,16,20).
What are the key properties of tert-butyl N-[3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropyl]carbamate?
tert-butyl N-[3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 324.40 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170832283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).