(2R,3R,4S,5S)-2-[2-(1,3-benzothiazol-2-yl)phenoxy]thiane-3,4,5-triol

C18H17NO4S2 — CID 67396084

IUPAC(2R,3R,4S,5S)-2-[2-(1,3-benzothiazol-2-yl)phenoxy]thiane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@H](Oc2ccccc2-c2nc3ccccc3s2)SC[C@H]1O
InChIInChI=1S/C18H17NO4S2/c20-12-9-24-18(16(22)15(12)21)23-13-7-3-1-5-10(13)17-19-11-6-2-4-8-14(11)25-17/h1-8,12,15-16,18,20-22H,9H2/t12-,15+,16-,18-/m1/s1
InChIKeyBKISSSXQZNVHJM-BUIXCFAXSA-N
MW375.47 g/mol
LogP2.50
Rot. Bonds3

About (2R,3R,4S,5S)-2-[2-(1,3-benzothiazol-2-yl)phenoxy]thiane-3,4,5-triol

(2R,3R,4S,5S)-2-[2-(1,3-benzothiazol-2-yl)phenoxy]thiane-3,4,5-triol (PubChem CID 67396084) has the molecular formula C18H17NO4S2 and a molecular weight of 375.47 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[2-(1,3-benzothiazol-2-yl)phenoxy]thiane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[2-(1,3-benzothiazol-2-yl)phenoxy]thiane-3,4,5-triol
PubChem CID67396084
Molecular FormulaC18H17NO4S2
Molecular Weight375.47 g/mol
Exact Mass375.06
IUPAC Name(2R,3R,4S,5S)-2-[2-(1,3-benzothiazol-2-yl)phenoxy]thiane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@H](Oc2ccccc2-c2nc3ccccc3s2)SC[C@H]1O
InChIInChI=1S/C18H17NO4S2/c20-12-9-24-18(16(22)15(12)21)23-13-7-3-1-5-10(13)17-19-11-6-2-4-8-14(11)25-17/h1-8,12,15-16,18,20-22H,9H2/t12-,15+,16-,18-/m1/s1
InChIKeyBKISSSXQZNVHJM-BUIXCFAXSA-N
XLogP2.50
TPSA82.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S,5S)-2-[2-(1,3-benzothiazol-2-yl)phenoxy]thiane-3,4,5-triol with MolForge

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Related Compounds

2-[2-(oxiran-2-ylmethoxy)phenyl]-1,3-benzothiazole
CID 23289243
[2-(1,3-benzothiazol-2-yl)phenoxy]-trimethylsilane
CID 170680401
2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc
CID 143715432
2-[2-[2-[2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole
CID 102361398
[2-(1,3-benzothiazol-2-yl)phenyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7936360
2-(5-methoxynaphthalen-1-yl)-1,3-benzothiazole
CID 142679253
[2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate
CID 7936337
2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-fluoroacetic acid
CID 79357409
[2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate
CID 7936333
1H-azirine;2-(1,3-benzothiazol-2-yl)phenol
CID 174888047
[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate
CID 58291241
(2S)-1-[2-(1,3-benzothiazol-2-yl)phenoxy]-3-methoxypropan-2-ol
CID 167990487

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[2-(1,3-benzothiazol-2-yl)phenoxy]thiane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S)-2-[2-(1,3-benzothiazol-2-yl)phenoxy]thiane-3,4,5-triol (CID 67396084) is (2R,3R,4S,5S)-2-[2-(1,3-benzothiazol-2-yl)phenoxy]thiane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[2-(1,3-benzothiazol-2-yl)phenoxy]thiane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S)-2-[2-(1,3-benzothiazol-2-yl)phenoxy]thiane-3,4,5-triol is O[C@@H]1[C@@H](O)[C@H](Oc2ccccc2-c2nc3ccccc3s2)SC[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-[2-(1,3-benzothiazol-2-yl)phenoxy]thiane-3,4,5-triol?
The InChIKey is BKISSSXQZNVHJM-BUIXCFAXSA-N. The full InChI is InChI=1S/C18H17NO4S2/c20-12-9-24-18(16(22)15(12)21)23-13-7-3-1-5-10(13)17-19-11-6-2-4-8-14(11)25-17/h1-8,12,15-16,18,20-22H,9H2/t12-,15+,16-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[2-(1,3-benzothiazol-2-yl)phenoxy]thiane-3,4,5-triol?
(2R,3R,4S,5S)-2-[2-(1,3-benzothiazol-2-yl)phenoxy]thiane-3,4,5-triol has a molecular weight of 375.47 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[2-(1,3-benzothiazol-2-yl)phenoxy]thiane-3,4,5-triol is sourced from PubChem (CID 67396084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).