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

C18H17Cl2FN4O5S2 — CID 177374064

IUPAC(2R,3R,4S,5R,6R)-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(2-methoxy-1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol
SMILESCOc1nc(-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4cc(Cl)c(F)c(Cl)c4)O[C@H](CO)[C@@H]3O)nn2)cs1
InChIInChI=1S/C18H17Cl2FN4O5S2/c1-29-18-22-11(6-31-18)10-4-25(24-23-10)14-15(27)12(5-26)30-17(16(14)28)32-7-2-8(19)13(21)9(20)3-7/h2-4,6,12,14-17,26-28H,5H2,1H3/t12-,14+,15+,16-,17-/m1/s1
InChIKeyFRVIMUAGHUSYFN-UVLCOCDESA-N
MW523.40 g/mol
LogP2.63
Rot. Bonds6

About (2R,3R,4S,5R,6R)-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(2-methoxy-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-(2-methoxy-1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol (PubChem CID 177374064) has the molecular formula C18H17Cl2FN4O5S2 and a molecular weight of 523.40 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(2-methoxy-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-(2-methoxy-1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol
PubChem CID177374064
Molecular FormulaC18H17Cl2FN4O5S2
Molecular Weight523.40 g/mol
Exact Mass522.00
IUPAC Name(2R,3R,4S,5R,6R)-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(2-methoxy-1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol
SMILESCOc1nc(-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4cc(Cl)c(F)c(Cl)c4)O[C@H](CO)[C@@H]3O)nn2)cs1
InChIInChI=1S/C18H17Cl2FN4O5S2/c1-29-18-22-11(6-31-18)10-4-25(24-23-10)14-15(27)12(5-26)30-17(16(14)28)32-7-2-8(19)13(21)9(20)3-7/h2-4,6,12,14-17,26-28H,5H2,1H3/t12-,14+,15+,16-,17-/m1/s1
InChIKeyFRVIMUAGHUSYFN-UVLCOCDESA-N
XLogP2.63
TPSA122.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.40
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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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-(2-methoxy-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-(2-methoxy-1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol (CID 177374064) is (2R,3R,4S,5R,6R)-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(2-methoxy-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-(2-methoxy-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-(2-methoxy-1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol is COc1nc(-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4cc(Cl)c(F)c(Cl)c4)O[C@H](CO)[C@@H]3O)nn2)cs1.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(2-methoxy-1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is FRVIMUAGHUSYFN-UVLCOCDESA-N. The full InChI is InChI=1S/C18H17Cl2FN4O5S2/c1-29-18-22-11(6-31-18)10-4-25(24-23-10)14-15(27)12(5-26)30-17(16(14)28)32-7-2-8(19)13(21)9(20)3-7/h2-4,6,12,14-17,26-28H,5H2,1H3/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-(2-methoxy-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-(2-methoxy-1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 523.40 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 11 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-(2-methoxy-1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 177374064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).