(3R,4S,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol

C18H19Cl2N5O4S2 — CID 166587171

IUPAC(3R,4S,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCOC1[C@@H](Sc2ccc(Cl)c(Cl)c2)OC(CO)[C@H](O)[C@@H]1n1cc(-c2csc(N)n2)nn1
InChIInChI=1S/C18H19Cl2N5O4S2/c1-28-16-14(25-5-11(23-24-25)12-7-30-18(21)22-12)15(27)13(6-26)29-17(16)31-8-2-3-9(19)10(20)4-8/h2-5,7,13-17,26-27H,6H2,1H3,(H2,21,22)/t13?,14-,15-,16?,17+/m0/s1
InChIKeyLDCADZCZJAHJTJ-LAYQYYCJSA-N
MW504.42 g/mol
LogP2.72
Rot. Bonds6

About (3R,4S,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol

(3R,4S,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol (PubChem CID 166587171) has the molecular formula C18H19Cl2N5O4S2 and a molecular weight of 504.42 g/mol. Its IUPAC name is (3R,4S,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

Molecular Properties

Compound Name(3R,4S,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol
PubChem CID166587171
Molecular FormulaC18H19Cl2N5O4S2
Molecular Weight504.42 g/mol
Exact Mass503.03
IUPAC Name(3R,4S,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCOC1[C@@H](Sc2ccc(Cl)c(Cl)c2)OC(CO)[C@H](O)[C@@H]1n1cc(-c2csc(N)n2)nn1
InChIInChI=1S/C18H19Cl2N5O4S2/c1-28-16-14(25-5-11(23-24-25)12-7-30-18(21)22-12)15(27)13(6-26)29-17(16)31-8-2-3-9(19)10(20)4-8/h2-5,7,13-17,26-27H,6H2,1H3,(H2,21,22)/t13?,14-,15-,16?,17+/m0/s1
InChIKeyLDCADZCZJAHJTJ-LAYQYYCJSA-N
XLogP2.72
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.42
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The IUPAC name of (3R,4S,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol (CID 166587171) is (3R,4S,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol.
What is the SMILES notation for (3R,4S,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The canonical SMILES for (3R,4S,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol is COC1[C@@H](Sc2ccc(Cl)c(Cl)c2)OC(CO)[C@H](O)[C@@H]1n1cc(-c2csc(N)n2)nn1.
What is the InChIKey of (3R,4S,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The InChIKey is LDCADZCZJAHJTJ-LAYQYYCJSA-N. The full InChI is InChI=1S/C18H19Cl2N5O4S2/c1-28-16-14(25-5-11(23-24-25)12-7-30-18(21)22-12)15(27)13(6-26)29-17(16)31-8-2-3-9(19)10(20)4-8/h2-5,7,13-17,26-27H,6H2,1H3,(H2,21,22)/t13?,14-,15-,16?,17+/m0/s1.
What are the key properties of (3R,4S,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
(3R,4S,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol has a molecular weight of 504.42 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol is sourced from PubChem (CID 166587171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).