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

C18H16ClF3N4O5S2 — CID 162619511

About 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

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 (PubChem CID 162619511) has the molecular formula C18H16ClF3N4O5S2 and a molecular weight of 524.93 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162619511
• Molecular Formula: C18H16ClF3N4O5S2
• Molecular Weight: 524.93 g/mol
• Exact Mass: 524.02
• IUPAC Name: 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
• SMILES: O=c1[nH]c(-c2cn(C3C(O)[C@@H](Sc4ccc(C(F)(F)F)c(Cl)c4)OC(CO)[C@@H]3O)nn2)cs1
• InChI: InChI=1S/C18H16ClF3N4O5S2/c19-9-3-7(1-2-8(9)18(20,21)22)33-16-15(29)13(14(28)12(5-27)31-16)26-4-10(24-25-26)11-6-32-17(30)23-11/h1-4,6,12-16,27-29H,5H2,(H,23,30)/t12?,13?,14-,15?,16+/m0/s1
• InChIKey: OZTRWWYTGPWGQL-OLNDHWJISA-N
• XLogP: 2.14
• TPSA: 133.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.93
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=c1[nH]c(-c2cn(C3C(O)[C@@H](Sc4ccc(C(F)(F)F)c(Cl)c4)OC(CO)[C@@H]3O)nn2)cs1.

What is the InChIKey of 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?

The InChIKey is OZTRWWYTGPWGQL-OLNDHWJISA-N. The full InChI is InChI=1S/C18H16ClF3N4O5S2/c19-9-3-7(1-2-8(9)18(20,21)22)33-16-15(29)13(14(28)12(5-27)31-16)26-4-10(24-25-26)11-6-32-17(30)23-11/h1-4,6,12-16,27-29H,5H2,(H,23,30)/t12?,13?,14-,15?,16+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 524.93 g/mol, XLogP of 2.14, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162619511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).