(2,4-difluorophenyl)-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone

C17H18F2N2O6S — CID 126561804

IUPAC(2,4-difluorophenyl)-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone
SMILESO=C(c1cnc(NC[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)s1)c1ccc(F)cc1F
InChIInChI=1S/C17H18F2N2O6S/c18-7-1-2-8(9(19)3-7)13(23)12-5-21-17(28-12)20-4-10-14(24)16(26)15(25)11(6-22)27-10/h1-3,5,10-11,14-16,22,24-26H,4,6H2,(H,20,21)/t10-,11-,14-,15-,16-/m1/s1
InChIKeyXLWMSYAJGOFMHG-JERLVFOGSA-N
MW416.40 g/mol
LogP-0.09
Rot. Bonds6

About (2,4-difluorophenyl)-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone

(2,4-difluorophenyl)-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone (PubChem CID 126561804) has the molecular formula C17H18F2N2O6S and a molecular weight of 416.40 g/mol. Its IUPAC name is (2,4-difluorophenyl)-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name(2,4-difluorophenyl)-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone
PubChem CID126561804
Molecular FormulaC17H18F2N2O6S
Molecular Weight416.40 g/mol
Exact Mass416.09
IUPAC Name(2,4-difluorophenyl)-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone
SMILESO=C(c1cnc(NC[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)s1)c1ccc(F)cc1F
InChIInChI=1S/C17H18F2N2O6S/c18-7-1-2-8(9(19)3-7)13(23)12-5-21-17(28-12)20-4-10-14(24)16(26)15(25)11(6-22)27-10/h1-3,5,10-11,14-16,22,24-26H,4,6H2,(H,20,21)/t10-,11-,14-,15-,16-/m1/s1
InChIKeyXLWMSYAJGOFMHG-JERLVFOGSA-N
XLogP-0.09
TPSA132.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 5-0.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2,4-difluorophenyl)-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone?
The IUPAC name of (2,4-difluorophenyl)-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone (CID 126561804) is (2,4-difluorophenyl)-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for (2,4-difluorophenyl)-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone?
The canonical SMILES for (2,4-difluorophenyl)-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone is O=C(c1cnc(NC[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)s1)c1ccc(F)cc1F.
What is the InChIKey of (2,4-difluorophenyl)-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone?
The InChIKey is XLWMSYAJGOFMHG-JERLVFOGSA-N. The full InChI is InChI=1S/C17H18F2N2O6S/c18-7-1-2-8(9(19)3-7)13(23)12-5-21-17(28-12)20-4-10-14(24)16(26)15(25)11(6-22)27-10/h1-3,5,10-11,14-16,22,24-26H,4,6H2,(H,20,21)/t10-,11-,14-,15-,16-/m1/s1.
What are the key properties of (2,4-difluorophenyl)-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone?
(2,4-difluorophenyl)-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone has a molecular weight of 416.40 g/mol, XLogP of -0.09, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)-[2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 126561804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).