[1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxycarbonyloxypropan-2-yl] methyl carbonate

C14H15NO6S2 — CID 23180026

IUPAC[1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxycarbonyloxypropan-2-yl] methyl carbonate
SMILESCOC(=O)OCC(CSc1nc2ccccc2s1)OC(=O)OC
InChIInChI=1S/C14H15NO6S2/c1-18-13(16)20-7-9(21-14(17)19-2)8-22-12-15-10-5-3-4-6-11(10)23-12/h3-6,9H,7-8H2,1-2H3
InChIKeyMBZFQLSTRZONSF-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.32
Rot. Bonds6

About [1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxycarbonyloxypropan-2-yl] methyl carbonate

[1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxycarbonyloxypropan-2-yl] methyl carbonate (PubChem CID 23180026) has the molecular formula C14H15NO6S2 and a molecular weight of 357.41 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxycarbonyloxypropan-2-yl] methyl carbonate.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxycarbonyloxypropan-2-yl] methyl carbonate
PubChem CID23180026
Molecular FormulaC14H15NO6S2
Molecular Weight357.41 g/mol
Exact Mass357.03
IUPAC Name[1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxycarbonyloxypropan-2-yl] methyl carbonate
SMILESCOC(=O)OCC(CSc1nc2ccccc2s1)OC(=O)OC
InChIInChI=1S/C14H15NO6S2/c1-18-13(16)20-7-9(21-14(17)19-2)8-22-12-15-10-5-3-4-6-11(10)23-12/h3-6,9H,7-8H2,1-2H3
InChIKeyMBZFQLSTRZONSF-UHFFFAOYSA-N
XLogP3.32
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxy-N-methylpropan-2-amine
CID 107511245
methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 63034653
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate
CID 71381702
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 59439351
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyethoxy)acetamide
CID 79676474
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate
CID 63033579
2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid
CID 142014858
1,3-benzothiazol-2-ylsulfanylmethylurea
CID 67593162
dimethyl 5-amino-3-(1,3-benzothiazol-2-ylsulfanylmethyl)thiophene-2,4-dicarboxylate
CID 7465237

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxycarbonyloxypropan-2-yl] methyl carbonate?
The IUPAC name of [1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxycarbonyloxypropan-2-yl] methyl carbonate (CID 23180026) is [1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxycarbonyloxypropan-2-yl] methyl carbonate.
What is the SMILES notation for [1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxycarbonyloxypropan-2-yl] methyl carbonate?
The canonical SMILES for [1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxycarbonyloxypropan-2-yl] methyl carbonate is COC(=O)OCC(CSc1nc2ccccc2s1)OC(=O)OC.
What is the InChIKey of [1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxycarbonyloxypropan-2-yl] methyl carbonate?
The InChIKey is MBZFQLSTRZONSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6S2/c1-18-13(16)20-7-9(21-14(17)19-2)8-22-12-15-10-5-3-4-6-11(10)23-12/h3-6,9H,7-8H2,1-2H3.
What are the key properties of [1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxycarbonyloxypropan-2-yl] methyl carbonate?
[1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxycarbonyloxypropan-2-yl] methyl carbonate has a molecular weight of 357.41 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxycarbonyloxypropan-2-yl] methyl carbonate is sourced from PubChem (CID 23180026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).