[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-6-yloxy)thian-3-yl] acetate

C18H19NO7S2 — CID 68546683

IUPAC[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-6-yloxy)thian-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CS[C@H]1Oc1ccc2ncsc2c1
InChIInChI=1S/C18H19NO7S2/c1-9(20)23-14-7-27-18(17(25-11(3)22)16(14)24-10(2)21)26-12-4-5-13-15(6-12)28-8-19-13/h4-6,8,14,16-18H,7H2,1-3H3/t14-,16+,17-,18-/m1/s1
InChIKeyWHGNRYVMUAXJKO-BZZMCLGOSA-N
MW425.48 g/mol
LogP2.54
Rot. Bonds5

About [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-6-yloxy)thian-3-yl] acetate

[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-6-yloxy)thian-3-yl] acetate (PubChem CID 68546683) has the molecular formula C18H19NO7S2 and a molecular weight of 425.48 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-6-yloxy)thian-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-6-yloxy)thian-3-yl] acetate
PubChem CID68546683
Molecular FormulaC18H19NO7S2
Molecular Weight425.48 g/mol
Exact Mass425.06
IUPAC Name[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-6-yloxy)thian-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CS[C@H]1Oc1ccc2ncsc2c1
InChIInChI=1S/C18H19NO7S2/c1-9(20)23-14-7-27-18(17(25-11(3)22)16(14)24-10(2)21)26-12-4-5-13-15(6-12)28-8-19-13/h4-6,8,14,16-18H,7H2,1-3H3/t14-,16+,17-,18-/m1/s1
InChIKeyWHGNRYVMUAXJKO-BZZMCLGOSA-N
XLogP2.54
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-6-yloxy)thian-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-6-yloxy)thian-3-yl] acetate (CID 68546683) is [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-6-yloxy)thian-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-6-yloxy)thian-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-6-yloxy)thian-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CS[C@H]1Oc1ccc2ncsc2c1.
What is the InChIKey of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-6-yloxy)thian-3-yl] acetate?
The InChIKey is WHGNRYVMUAXJKO-BZZMCLGOSA-N. The full InChI is InChI=1S/C18H19NO7S2/c1-9(20)23-14-7-27-18(17(25-11(3)22)16(14)24-10(2)21)26-12-4-5-13-15(6-12)28-8-19-13/h4-6,8,14,16-18H,7H2,1-3H3/t14-,16+,17-,18-/m1/s1.
What are the key properties of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-6-yloxy)thian-3-yl] acetate?
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-6-yloxy)thian-3-yl] acetate has a molecular weight of 425.48 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-(1,3-benzothiazol-6-yloxy)thian-3-yl] acetate is sourced from PubChem (CID 68546683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).