4-[1-[(2R,4S,5R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trifluoroethoxy)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one

C19H17Cl2F3N4O5S2 — CID 166587092

IUPAC4-[1-[(2R,4S,5R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trifluoroethoxy)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(-c2cn([C@@H]3C(OCC(F)(F)F)[C@@H](Sc4ccc(Cl)c(Cl)c4)OC(CO)[C@@H]3O)nn2)cs1
InChIInChI=1S/C19H17Cl2F3N4O5S2/c20-9-2-1-8(3-10(9)21)35-17-16(32-7-19(22,23)24)14(15(30)13(5-29)33-17)28-4-11(26-27-28)12-6-34-18(31)25-12/h1-4,6,13-17,29-30H,5,7H2,(H,25,31)/t13?,14-,15-,16?,17+/m0/s1
InChIKeyLQNYXBSIAWDVOU-LAYQYYCJSA-N
MW573.40 g/mol
LogP3.36
Rot. Bonds7

About 4-[1-[(2R,4S,5R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trifluoroethoxy)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one

4-[1-[(2R,4S,5R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trifluoroethoxy)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one (PubChem CID 166587092) has the molecular formula C19H17Cl2F3N4O5S2 and a molecular weight of 573.40 g/mol. Its IUPAC name is 4-[1-[(2R,4S,5R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trifluoroethoxy)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[1-[(2R,4S,5R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trifluoroethoxy)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one
PubChem CID166587092
Molecular FormulaC19H17Cl2F3N4O5S2
Molecular Weight573.40 g/mol
Exact Mass572.00
IUPAC Name4-[1-[(2R,4S,5R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trifluoroethoxy)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(-c2cn([C@@H]3C(OCC(F)(F)F)[C@@H](Sc4ccc(Cl)c(Cl)c4)OC(CO)[C@@H]3O)nn2)cs1
InChIInChI=1S/C19H17Cl2F3N4O5S2/c20-9-2-1-8(3-10(9)21)35-17-16(32-7-19(22,23)24)14(15(30)13(5-29)33-17)28-4-11(26-27-28)12-6-34-18(31)25-12/h1-4,6,13-17,29-30H,5,7H2,(H,25,31)/t13?,14-,15-,16?,17+/m0/s1
InChIKeyLQNYXBSIAWDVOU-LAYQYYCJSA-N
XLogP3.36
TPSA122.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.40
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[1-[(2R,4S,5R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trifluoroethoxy)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one with MolForge

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Related Compounds

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
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
(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
2-[(2R,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetic acid
CID 163984257
(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
(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-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-(4-thiophen-3-yltriazol-1-yl)oxane-3,5-diol
CID 139328189
4-[1-[(2S,4S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one
CID 171441746
(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
4-chloro-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide
CID 155634975
[(3R,5S,6R)-3,5-diacetyloxy-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 160768525
3-bromo-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile
CID 155251514

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2R,4S,5R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trifluoroethoxy)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[1-[(2R,4S,5R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trifluoroethoxy)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one (CID 166587092) is 4-[1-[(2R,4S,5R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trifluoroethoxy)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[1-[(2R,4S,5R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trifluoroethoxy)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[1-[(2R,4S,5R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trifluoroethoxy)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one is O=c1[nH]c(-c2cn([C@@H]3C(OCC(F)(F)F)[C@@H](Sc4ccc(Cl)c(Cl)c4)OC(CO)[C@@H]3O)nn2)cs1.
What is the InChIKey of 4-[1-[(2R,4S,5R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trifluoroethoxy)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one?
The InChIKey is LQNYXBSIAWDVOU-LAYQYYCJSA-N. The full InChI is InChI=1S/C19H17Cl2F3N4O5S2/c20-9-2-1-8(3-10(9)21)35-17-16(32-7-19(22,23)24)14(15(30)13(5-29)33-17)28-4-11(26-27-28)12-6-34-18(31)25-12/h1-4,6,13-17,29-30H,5,7H2,(H,25,31)/t13?,14-,15-,16?,17+/m0/s1.
What are the key properties of 4-[1-[(2R,4S,5R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trifluoroethoxy)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one?
4-[1-[(2R,4S,5R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trifluoroethoxy)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one has a molecular weight of 573.40 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2R,4S,5R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trifluoroethoxy)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 166587092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).