(1S,2R,3R,4R,5S)-4-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C9H12BrN3O5S — CID 167408756

IUPAC(1S,2R,3R,4R,5S)-4-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESOC[C@@]12CO[C@@H](O1)[C@H](Nc1nc(Br)ns1)[C@@H](O)[C@H]2O
InChIInChI=1S/C9H12BrN3O5S/c10-7-12-8(19-13-7)11-3-4(15)5(16)9(1-14)2-17-6(3)18-9/h3-6,14-16H,1-2H2,(H,11,12,13)/t3-,4-,5-,6+,9+/m1/s1
InChIKeySOGKDGLWVRQUCC-RTNIUAOWSA-N
MW354.18 g/mol
LogP-1.08
Rot. Bonds3

About (1S,2R,3R,4R,5S)-4-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

(1S,2R,3R,4R,5S)-4-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 167408756) has the molecular formula C9H12BrN3O5S and a molecular weight of 354.18 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-4-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S)-4-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID167408756
Molecular FormulaC9H12BrN3O5S
Molecular Weight354.18 g/mol
Exact Mass352.97
IUPAC Name(1S,2R,3R,4R,5S)-4-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESOC[C@@]12CO[C@@H](O1)[C@H](Nc1nc(Br)ns1)[C@@H](O)[C@H]2O
InChIInChI=1S/C9H12BrN3O5S/c10-7-12-8(19-13-7)11-3-4(15)5(16)9(1-14)2-17-6(3)18-9/h3-6,14-16H,1-2H2,(H,11,12,13)/t3-,4-,5-,6+,9+/m1/s1
InChIKeySOGKDGLWVRQUCC-RTNIUAOWSA-N
XLogP-1.08
TPSA116.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1S,2R,3R,4R,5S)-4-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-4-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,4R,5S)-4-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 167408756) is (1S,2R,3R,4R,5S)-4-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,4R,5S)-4-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,4R,5S)-4-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is OC[C@@]12CO[C@@H](O1)[C@H](Nc1nc(Br)ns1)[C@@H](O)[C@H]2O.
What is the InChIKey of (1S,2R,3R,4R,5S)-4-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is SOGKDGLWVRQUCC-RTNIUAOWSA-N. The full InChI is InChI=1S/C9H12BrN3O5S/c10-7-12-8(19-13-7)11-3-4(15)5(16)9(1-14)2-17-6(3)18-9/h3-6,14-16H,1-2H2,(H,11,12,13)/t3-,4-,5-,6+,9+/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-4-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5S)-4-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 354.18 g/mol, XLogP of -1.08, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5S)-4-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 167408756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).