[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-2-ylcarbamothioylamino)oxan-3-yl] acetate

C19H21N3O7S2 — CID 88827521

IUPAC[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-2-ylcarbamothioylamino)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1NC(=S)Nc1nc2ccccc2s1
InChIInChI=1S/C19H21N3O7S2/c1-9(23)27-13-8-26-17(16(29-11(3)25)15(13)28-10(2)24)21-18(30)22-19-20-12-6-4-5-7-14(12)31-19/h4-7,13,15-17H,8H2,1-3H3,(H2,20,21,22,30)/t13-,15-,16+,17-/m1/s1
InChIKeyGRENYIKKRXZFJH-MXASKKJJSA-N
MW467.53 g/mol
LogP1.73
Rot. Bonds5

About [(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-2-ylcarbamothioylamino)oxan-3-yl] acetate

[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-2-ylcarbamothioylamino)oxan-3-yl] acetate (PubChem CID 88827521) has the molecular formula C19H21N3O7S2 and a molecular weight of 467.53 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-2-ylcarbamothioylamino)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-2-ylcarbamothioylamino)oxan-3-yl] acetate
PubChem CID88827521
Molecular FormulaC19H21N3O7S2
Molecular Weight467.53 g/mol
Exact Mass467.08
IUPAC Name[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-2-ylcarbamothioylamino)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1NC(=S)Nc1nc2ccccc2s1
InChIInChI=1S/C19H21N3O7S2/c1-9(23)27-13-8-26-17(16(29-11(3)25)15(13)28-10(2)24)21-18(30)22-19-20-12-6-4-5-7-14(12)31-19/h4-7,13,15-17H,8H2,1-3H3,(H2,20,21,22,30)/t13-,15-,16+,17-/m1/s1
InChIKeyGRENYIKKRXZFJH-MXASKKJJSA-N
XLogP1.73
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-ylcarbamothioyl)-2-methylpropanamide
CID 17099689
N-(1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 835551
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
1-(1,3-benzothiazol-2-yl)-3-cycloheptylurea
CID 30264876
4-(1,3-benzothiazol-2-ylcarbamoylamino)oxolane-3-carboxylic acid
CID 66239340
[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate
CID 2933835
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-methylanilino)oxan-3-yl] acetate
CID 23253956
sodium N-(1,3-benzothiazol-2-yl)carbamodithioate
CID 23699803
[(3R,4R,5S,6S)-4,5-diacetyloxy-6-(butoxycarbothioylamino)oxan-3-yl] acetate
CID 7614542
N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 4913591

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-2-ylcarbamothioylamino)oxan-3-yl] acetate?
The IUPAC name of [(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-2-ylcarbamothioylamino)oxan-3-yl] acetate (CID 88827521) is [(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-2-ylcarbamothioylamino)oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-2-ylcarbamothioylamino)oxan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-2-ylcarbamothioylamino)oxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1NC(=S)Nc1nc2ccccc2s1.
What is the InChIKey of [(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-2-ylcarbamothioylamino)oxan-3-yl] acetate?
The InChIKey is GRENYIKKRXZFJH-MXASKKJJSA-N. The full InChI is InChI=1S/C19H21N3O7S2/c1-9(23)27-13-8-26-17(16(29-11(3)25)15(13)28-10(2)24)21-18(30)22-19-20-12-6-4-5-7-14(12)31-19/h4-7,13,15-17H,8H2,1-3H3,(H2,20,21,22,30)/t13-,15-,16+,17-/m1/s1.
What are the key properties of [(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-2-ylcarbamothioylamino)oxan-3-yl] acetate?
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-2-ylcarbamothioylamino)oxan-3-yl] acetate has a molecular weight of 467.53 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-2-ylcarbamothioylamino)oxan-3-yl] acetate is sourced from PubChem (CID 88827521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).