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

C9H12ClN3O4S — CID 174026616

IUPAC(1S,2R,3R,4R,5R)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESC[C@@]12CO[C@H](O1)[C@H](Nc1nc(Cl)ns1)[C@@H](O)[C@H]2O
InChIInChI=1S/C9H12ClN3O4S/c1-9-2-16-6(17-9)3(4(14)5(9)15)11-8-12-7(10)13-18-8/h3-6,14-15H,2H2,1H3,(H,11,12,13)/t3-,4-,5-,6-,9+/m1/s1
InChIKeyGQJRAHONQSJHEG-OPUYAHJXSA-N
MW293.73 g/mol
LogP-0.16
Rot. Bonds2

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

(1S,2R,3R,4R,5R)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 174026616) has the molecular formula C9H12ClN3O4S and a molecular weight of 293.73 g/mol. Its IUPAC name is (1S,2R,3R,4R,5R)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5R)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID174026616
Molecular FormulaC9H12ClN3O4S
Molecular Weight293.73 g/mol
Exact Mass293.02
IUPAC Name(1S,2R,3R,4R,5R)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESC[C@@]12CO[C@H](O1)[C@H](Nc1nc(Cl)ns1)[C@@H](O)[C@H]2O
InChIInChI=1S/C9H12ClN3O4S/c1-9-2-16-6(17-9)3(4(14)5(9)15)11-8-12-7(10)13-18-8/h3-6,14-15H,2H2,1H3,(H,11,12,13)/t3-,4-,5-,6-,9+/m1/s1
InChIKeyGQJRAHONQSJHEG-OPUYAHJXSA-N
XLogP-0.16
TPSA96.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,2R,3R,4R,5R)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-1-methyl-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,5R)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,4R,5R)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 174026616) is (1S,2R,3R,4R,5R)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,4R,5R)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,4R,5R)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is C[C@@]12CO[C@H](O1)[C@H](Nc1nc(Cl)ns1)[C@@H](O)[C@H]2O.
What is the InChIKey of (1S,2R,3R,4R,5R)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is GQJRAHONQSJHEG-OPUYAHJXSA-N. The full InChI is InChI=1S/C9H12ClN3O4S/c1-9-2-16-6(17-9)3(4(14)5(9)15)11-8-12-7(10)13-18-8/h3-6,14-15H,2H2,1H3,(H,11,12,13)/t3-,4-,5-,6-,9+/m1/s1.
What are the key properties of (1S,2R,3R,4R,5R)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5R)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 293.73 g/mol, XLogP of -0.16, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5R)-4-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 174026616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).