(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

C17H15Cl3N4O4S2 — CID 142620379

IUPAC(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
SMILESOCC1O[C@H](Sc2ccc(Cl)c(Cl)c2)C(O)C(n2cc(-c3csc(Cl)n3)nn2)[C@H]1O
InChIInChI=1S/C17H15Cl3N4O4S2/c18-8-2-1-7(3-9(8)19)30-16-15(27)13(14(26)12(5-25)28-16)24-4-10(22-23-24)11-6-29-17(20)21-11/h1-4,6,12-16,25-27H,5H2/t12?,13?,14-,15?,16+/m0/s1
InChIKeyFPGQRMSFHPPXIU-OLNDHWJISA-N
MW509.82 g/mol
LogP3.13
Rot. Bonds5

About (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

(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 (PubChem CID 142620379) has the molecular formula C17H15Cl3N4O4S2 and a molecular weight of 509.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142620379
Molecular FormulaC17H15Cl3N4O4S2
Molecular Weight509.82 g/mol
Exact Mass507.96
IUPAC Name(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
SMILESOCC1O[C@H](Sc2ccc(Cl)c(Cl)c2)C(O)C(n2cc(-c3csc(Cl)n3)nn2)[C@H]1O
InChIInChI=1S/C17H15Cl3N4O4S2/c18-8-2-1-7(3-9(8)19)30-16-15(27)13(14(26)12(5-25)28-16)24-4-10(22-23-24)11-6-29-17(20)21-11/h1-4,6,12-16,25-27H,5H2/t12?,13?,14-,15?,16+/m0/s1
InChIKeyFPGQRMSFHPPXIU-OLNDHWJISA-N
XLogP3.13
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.82
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-(4-thiophen-3-yltriazol-1-yl)oxane-3,5-diol
CID 139328189
(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122443457
(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
(2R,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 162699952
(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
(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)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(3,5-difluoro-4-methoxyphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 148827212
4-[1-[(2R,4S,5R)-2-(3-chloro-4-methylphenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one
CID 155634959
4-[1-[(2R,5R)-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one
CID 162619511
(3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 174038364
(2R,3R,4S,5R,6R)-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol
CID 139328253
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is OCC1O[C@H](Sc2ccc(Cl)c(Cl)c2)C(O)C(n2cc(-c3csc(Cl)n3)nn2)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is FPGQRMSFHPPXIU-OLNDHWJISA-N. The full InChI is InChI=1S/C17H15Cl3N4O4S2/c18-8-2-1-7(3-9(8)19)30-16-15(27)13(14(26)12(5-25)28-16)24-4-10(22-23-24)11-6-29-17(20)21-11/h1-4,6,12-16,25-27H,5H2/t12?,13?,14-,15?,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 509.82 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142620379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).