(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol

C17H16Cl2N4O4S2 — CID 164941002

IUPAC(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESOCC1O[C@H](Sc2cncc(Cl)c2)C(O)[C@@H](n2cc(-c3nc(Cl)cs3)cn2)[C@H]1O
InChIInChI=1S/C17H16Cl2N4O4S2/c18-9-1-10(4-20-3-9)29-17-15(26)13(14(25)11(6-24)27-17)23-5-8(2-21-23)16-22-12(19)7-28-16/h1-5,7,11,13-15,17,24-26H,6H2/t11?,13-,14-,15?,17+/m0/s1
InChIKeyJMRGRJXHRRQFKH-AHXITHOBSA-N
MW475.38 g/mol
LogP2.48
Rot. Bonds5

About (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol

(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 164941002) has the molecular formula C17H16Cl2N4O4S2 and a molecular weight of 475.38 g/mol. Its IUPAC name is (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID164941002
Molecular FormulaC17H16Cl2N4O4S2
Molecular Weight475.38 g/mol
Exact Mass474.00
IUPAC Name(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESOCC1O[C@H](Sc2cncc(Cl)c2)C(O)[C@@H](n2cc(-c3nc(Cl)cs3)cn2)[C@H]1O
InChIInChI=1S/C17H16Cl2N4O4S2/c18-9-1-10(4-20-3-9)29-17-15(26)13(14(25)11(6-24)27-17)23-5-8(2-21-23)16-22-12(19)7-28-16/h1-5,7,11,13-15,17,24-26H,6H2/t11?,13-,14-,15?,17+/m0/s1
InChIKeyJMRGRJXHRRQFKH-AHXITHOBSA-N
XLogP2.48
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol (CID 164941002) is (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol is OCC1O[C@H](Sc2cncc(Cl)c2)C(O)[C@@H](n2cc(-c3nc(Cl)cs3)cn2)[C@H]1O.
What is the InChIKey of (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is JMRGRJXHRRQFKH-AHXITHOBSA-N. The full InChI is InChI=1S/C17H16Cl2N4O4S2/c18-9-1-10(4-20-3-9)29-17-15(26)13(14(25)11(6-24)27-17)23-5-8(2-21-23)16-22-12(19)7-28-16/h1-5,7,11,13-15,17,24-26H,6H2/t11?,13-,14-,15?,17+/m0/s1.
What are the key properties of (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 475.38 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 164941002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).