(2R,3R,4S,5R,6R)-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol

C17H15Cl2FN4O4S2 — CID 139328253

IUPAC(2R,3R,4S,5R,6R)-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol
SMILESOC[C@H]1O[C@H](Sc2cc(Cl)c(F)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cscn3)nn2)[C@H]1O
InChIInChI=1S/C17H15Cl2FN4O4S2/c18-8-1-7(2-9(19)13(8)20)30-17-16(27)14(15(26)12(4-25)28-17)24-3-10(22-23-24)11-5-29-6-21-11/h1-3,5-6,12,14-17,25-27H,4H2/t12-,14+,15+,16-,17-/m1/s1
InChIKeyPUBCIQPVAYGFEN-UVLCOCDESA-N
MW493.37 g/mol
LogP2.62
Rot. Bonds5

About (2R,3R,4S,5R,6R)-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol

(2R,3R,4S,5R,6R)-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol (PubChem CID 139328253) has the molecular formula C17H15Cl2FN4O4S2 and a molecular weight of 493.37 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol
PubChem CID139328253
Molecular FormulaC17H15Cl2FN4O4S2
Molecular Weight493.37 g/mol
Exact Mass491.99
IUPAC Name(2R,3R,4S,5R,6R)-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol
SMILESOC[C@H]1O[C@H](Sc2cc(Cl)c(F)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cscn3)nn2)[C@H]1O
InChIInChI=1S/C17H15Cl2FN4O4S2/c18-8-1-7(2-9(19)13(8)20)30-17-16(27)14(15(26)12(4-25)28-17)24-3-10(22-23-24)11-5-29-6-21-11/h1-3,5-6,12,14-17,25-27H,4H2/t12-,14+,15+,16-,17-/m1/s1
InChIKeyPUBCIQPVAYGFEN-UVLCOCDESA-N
XLogP2.62
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.37
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol (CID 139328253) is (2R,3R,4S,5R,6R)-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol is OC[C@H]1O[C@H](Sc2cc(Cl)c(F)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cscn3)nn2)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is PUBCIQPVAYGFEN-UVLCOCDESA-N. The full InChI is InChI=1S/C17H15Cl2FN4O4S2/c18-8-1-7(2-9(19)13(8)20)30-17-16(27)14(15(26)12(4-25)28-17)24-3-10(22-23-24)11-5-29-6-21-11/h1-3,5-6,12,14-17,25-27H,4H2/t12-,14+,15+,16-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol?
(2R,3R,4S,5R,6R)-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 493.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 139328253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).