(2R)-2-amino-3-[5-chloro-4-[5-(3,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol

C17H13Cl3FN3O2S — CID 46929218

IUPAC(2R)-2-amino-3-[5-chloro-4-[5-(3,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol
SMILESN[C@H](CO)COc1cc(Cl)c(-c2nnc(-c3cc(Cl)cc(Cl)c3)s2)cc1F
InChIInChI=1S/C17H13Cl3FN3O2S/c18-9-1-8(2-10(19)3-9)16-23-24-17(27-16)12-4-14(21)15(5-13(12)20)26-7-11(22)6-25/h1-5,11,25H,6-7,22H2/t11-/m1/s1
InChIKeyHJXBARIPKJZZTM-LLVKDONJSA-N
MW448.73 g/mol
LogP4.67
Rot. Bonds6

About (2R)-2-amino-3-[5-chloro-4-[5-(3,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol

(2R)-2-amino-3-[5-chloro-4-[5-(3,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol (PubChem CID 46929218) has the molecular formula C17H13Cl3FN3O2S and a molecular weight of 448.73 g/mol. Its IUPAC name is (2R)-2-amino-3-[5-chloro-4-[5-(3,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-amino-3-[5-chloro-4-[5-(3,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol
PubChem CID46929218
Molecular FormulaC17H13Cl3FN3O2S
Molecular Weight448.73 g/mol
Exact Mass446.98
IUPAC Name(2R)-2-amino-3-[5-chloro-4-[5-(3,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol
SMILESN[C@H](CO)COc1cc(Cl)c(-c2nnc(-c3cc(Cl)cc(Cl)c3)s2)cc1F
InChIInChI=1S/C17H13Cl3FN3O2S/c18-9-1-8(2-10(19)3-9)16-23-24-17(27-16)12-4-14(21)15(5-13(12)20)26-7-11(22)6-25/h1-5,11,25H,6-7,22H2/t11-/m1/s1
InChIKeyHJXBARIPKJZZTM-LLVKDONJSA-N
XLogP4.67
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.73
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[5-chloro-4-[5-(3,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol?
The IUPAC name of (2R)-2-amino-3-[5-chloro-4-[5-(3,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol (CID 46929218) is (2R)-2-amino-3-[5-chloro-4-[5-(3,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol.
What is the SMILES notation for (2R)-2-amino-3-[5-chloro-4-[5-(3,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol?
The canonical SMILES for (2R)-2-amino-3-[5-chloro-4-[5-(3,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol is N[C@H](CO)COc1cc(Cl)c(-c2nnc(-c3cc(Cl)cc(Cl)c3)s2)cc1F.
What is the InChIKey of (2R)-2-amino-3-[5-chloro-4-[5-(3,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol?
The InChIKey is HJXBARIPKJZZTM-LLVKDONJSA-N. The full InChI is InChI=1S/C17H13Cl3FN3O2S/c18-9-1-8(2-10(19)3-9)16-23-24-17(27-16)12-4-14(21)15(5-13(12)20)26-7-11(22)6-25/h1-5,11,25H,6-7,22H2/t11-/m1/s1.
What are the key properties of (2R)-2-amino-3-[5-chloro-4-[5-(3,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol?
(2R)-2-amino-3-[5-chloro-4-[5-(3,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol has a molecular weight of 448.73 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[5-chloro-4-[5-(3,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propan-1-ol is sourced from PubChem (CID 46929218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).