(2R,3R,4R,5R,6S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol

C11H16ClN3O5S — CID 165180163

IUPAC(2R,3R,4R,5R,6S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol
SMILESC=CCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1nc(Cl)ns1
InChIInChI=1S/C11H16ClN3O5S/c1-2-3-19-9-6(13-11-14-10(12)15-21-11)8(18)7(17)5(4-16)20-9/h2,5-9,16-18H,1,3-4H2,(H,13,14,15)/t5-,6-,7+,8-,9+/m1/s1
InChIKeyGQHRVIWBRAQGEY-ZEBDFXRSSA-N
MW337.79 g/mol
LogP-0.39
Rot. Bonds6

About (2R,3R,4R,5R,6S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol

(2R,3R,4R,5R,6S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol (PubChem CID 165180163) has the molecular formula C11H16ClN3O5S and a molecular weight of 337.79 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol
PubChem CID165180163
Molecular FormulaC11H16ClN3O5S
Molecular Weight337.79 g/mol
Exact Mass337.05
IUPAC Name(2R,3R,4R,5R,6S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol
SMILESC=CCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1nc(Cl)ns1
InChIInChI=1S/C11H16ClN3O5S/c1-2-3-19-9-6(13-11-14-10(12)15-21-11)8(18)7(17)5(4-16)20-9/h2,5-9,16-18H,1,3-4H2,(H,13,14,15)/t5-,6-,7+,8-,9+/m1/s1
InChIKeyGQHRVIWBRAQGEY-ZEBDFXRSSA-N
XLogP-0.39
TPSA116.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R,6S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4R,5R,6S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 165180216
(2R,3R,4R,5R,6S)-5-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 165180233
(2R,3R,4R,5R,6R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 165180242
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-(1,2,4-thiadiazol-5-ylamino)oxane-3,4-diol
CID 165180257
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-[(3-morpholin-4-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol
CID 166975421
(2R,3R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-3-ol
CID 168087373
(2R,3R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[(3-morpholin-4-yl-1,2,4-thiadiazol-5-yl)amino]oxan-3-ol
CID 168087406
(3R,4R,5R,6S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 163662654
(2R,3R,4R,6S)-5-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 164048327
(2R,3R,4R,5R,6R)-5-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 166975423
(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-methoxy-5-(1,2,4-thiadiazol-5-ylamino)oxane-3,4-diol
CID 167408450
(2R,3R,4R,5R,6S)-5-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 167408510

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R,6S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol (CID 165180163) is (2R,3R,4R,5R,6S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R,6S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol is C=CCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1nc(Cl)ns1.
What is the InChIKey of (2R,3R,4R,5R,6S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol?
The InChIKey is GQHRVIWBRAQGEY-ZEBDFXRSSA-N. The full InChI is InChI=1S/C11H16ClN3O5S/c1-2-3-19-9-6(13-11-14-10(12)15-21-11)8(18)7(17)5(4-16)20-9/h2,5-9,16-18H,1,3-4H2,(H,13,14,15)/t5-,6-,7+,8-,9+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol?
(2R,3R,4R,5R,6S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol has a molecular weight of 337.79 g/mol, XLogP of -0.39, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4-diol is sourced from PubChem (CID 165180163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).