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

C17H16Cl2FN5O4S2 — CID 177374067

IUPAC(2R,3R,4S,5R,6R)-4-[4-(4-amino-1,3-thiazol-2-yl)triazol-1-yl]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILESNc1csc(-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4cc(Cl)c(F)c(Cl)c4)O[C@H](CO)[C@@H]3O)nn2)n1
InChIInChI=1S/C17H16Cl2FN5O4S2/c18-7-1-6(2-8(19)12(7)20)31-17-15(28)13(14(27)10(4-26)29-17)25-3-9(23-24-25)16-22-11(21)5-30-16/h1-3,5,10,13-15,17,26-28H,4,21H2/t10-,13+,14+,15-,17-/m1/s1
InChIKeyPHRCCAYLOPTYOY-OWKNBALPSA-N
MW508.38 g/mol
LogP2.20
Rot. Bonds5

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

(2R,3R,4S,5R,6R)-4-[4-(4-amino-1,3-thiazol-2-yl)triazol-1-yl]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 177374067) has the molecular formula C17H16Cl2FN5O4S2 and a molecular weight of 508.38 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-4-[4-(4-amino-1,3-thiazol-2-yl)triazol-1-yl]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-4-[4-(4-amino-1,3-thiazol-2-yl)triazol-1-yl]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID177374067
Molecular FormulaC17H16Cl2FN5O4S2
Molecular Weight508.38 g/mol
Exact Mass507.00
IUPAC Name(2R,3R,4S,5R,6R)-4-[4-(4-amino-1,3-thiazol-2-yl)triazol-1-yl]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILESNc1csc(-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4cc(Cl)c(F)c(Cl)c4)O[C@H](CO)[C@@H]3O)nn2)n1
InChIInChI=1S/C17H16Cl2FN5O4S2/c18-7-1-6(2-8(19)12(7)20)31-17-15(28)13(14(27)10(4-26)29-17)25-3-9(23-24-25)16-22-11(21)5-30-16/h1-3,5,10,13-15,17,26-28H,4,21H2/t10-,13+,14+,15-,17-/m1/s1
InChIKeyPHRCCAYLOPTYOY-OWKNBALPSA-N
XLogP2.20
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.38
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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)-4-[4-(4-amino-1,3-thiazol-2-yl)triazol-1-yl]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (2R,3R,4S,5R,6R)-4-[4-(4-amino-1,3-thiazol-2-yl)triazol-1-yl]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (CID 177374067) is (2R,3R,4S,5R,6R)-4-[4-(4-amino-1,3-thiazol-2-yl)triazol-1-yl]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-4-[4-(4-amino-1,3-thiazol-2-yl)triazol-1-yl]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (2R,3R,4S,5R,6R)-4-[4-(4-amino-1,3-thiazol-2-yl)triazol-1-yl]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is Nc1csc(-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4cc(Cl)c(F)c(Cl)c4)O[C@H](CO)[C@@H]3O)nn2)n1.
What is the InChIKey of (2R,3R,4S,5R,6R)-4-[4-(4-amino-1,3-thiazol-2-yl)triazol-1-yl]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is PHRCCAYLOPTYOY-OWKNBALPSA-N. The full InChI is InChI=1S/C17H16Cl2FN5O4S2/c18-7-1-6(2-8(19)12(7)20)31-17-15(28)13(14(27)10(4-26)29-17)25-3-9(23-24-25)16-22-11(21)5-30-16/h1-3,5,10,13-15,17,26-28H,4,21H2/t10-,13+,14+,15-,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-4-[4-(4-amino-1,3-thiazol-2-yl)triazol-1-yl]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
(2R,3R,4S,5R,6R)-4-[4-(4-amino-1,3-thiazol-2-yl)triazol-1-yl]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 508.38 g/mol, XLogP of 2.20, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-4-[4-(4-amino-1,3-thiazol-2-yl)triazol-1-yl]-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 177374067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).