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

C16H15Cl2N5O4S2 — CID 174038462

IUPAC(2R,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESOCC1O[C@H](Sc2cncc(Cl)c2)C(O)C(n2cc(-c3nc(Cl)cs3)nn2)[C@H]1O
InChIInChI=1S/C16H15Cl2N5O4S2/c17-7-1-8(3-19-2-7)29-16-14(26)12(13(25)10(5-24)27-16)23-4-9(21-22-23)15-20-11(18)6-28-15/h1-4,6,10,12-14,16,24-26H,5H2/t10?,12?,13-,14?,16+/m0/s1
InChIKeyIJAYOOIZQNTRQK-IGXCMMJKSA-N
MW476.37 g/mol
LogP1.88
Rot. Bonds5

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

(2R,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 174038462) has the molecular formula C16H15Cl2N5O4S2 and a molecular weight of 476.37 g/mol. Its IUPAC name is (2R,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2R,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID174038462
Molecular FormulaC16H15Cl2N5O4S2
Molecular Weight476.37 g/mol
Exact Mass474.99
IUPAC Name(2R,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESOCC1O[C@H](Sc2cncc(Cl)c2)C(O)C(n2cc(-c3nc(Cl)cs3)nn2)[C@H]1O
InChIInChI=1S/C16H15Cl2N5O4S2/c17-7-1-8(3-19-2-7)29-16-14(26)12(13(25)10(5-24)27-16)23-4-9(21-22-23)15-20-11(18)6-28-15/h1-4,6,10,12-14,16,24-26H,5H2/t10?,12?,13-,14?,16+/m0/s1
InChIKeyIJAYOOIZQNTRQK-IGXCMMJKSA-N
XLogP1.88
TPSA126.41 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.37
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

(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
3-chloro-5-[(2R,3R,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile
CID 174038601
3-chloro-5-[(2R,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile
CID 146778813
3-bromo-5-[4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile
CID 155267961
(3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 166587030
(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
(2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(2-methyl-1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol
CID 139328168
4-[4-(4-bromo-1,3-thiazol-2-yl)triazol-1-yl]-2-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 155267966
(3R,6R)-2-(hydroxymethyl)-4-[4-(1,3,4-thiadiazol-2-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxane-3,5-diol
CID 152812318
(2R,5R)-4-[4-(2-chloro-1,3-thiazol-4-yl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 142620379
(2R,3R,4S,5R,6R)-6-(1,3-benzothiazol-6-ylsulfanyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 165175292
(3R,4S,6R)-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol
CID 166587122

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (2R,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol (CID 174038462) is (2R,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2R,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (2R,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol is OCC1O[C@H](Sc2cncc(Cl)c2)C(O)C(n2cc(-c3nc(Cl)cs3)nn2)[C@H]1O.
What is the InChIKey of (2R,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is IJAYOOIZQNTRQK-IGXCMMJKSA-N. The full InChI is InChI=1S/C16H15Cl2N5O4S2/c17-7-1-8(3-19-2-7)29-16-14(26)12(13(25)10(5-24)27-16)23-4-9(21-22-23)15-20-11(18)6-28-15/h1-4,6,10,12-14,16,24-26H,5H2/t10?,12?,13-,14?,16+/m0/s1.
What are the key properties of (2R,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
(2R,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 476.37 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 174038462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).