(2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-1-ol

C20H20BrClFN3O3S — CID 46929303

IUPAC(2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-1-ol
SMILESCC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@@H](N)CO)cc3Cl)s2)cc1Br
InChIInChI=1S/C20H20BrClFN3O3S/c1-10(2)29-17-4-3-11(5-14(17)21)19-25-26-20(30-19)13-6-16(23)18(7-15(13)22)28-9-12(24)8-27/h3-7,10,12,27H,8-9,24H2,1-2H3/t12-/m0/s1
InChIKeyMQXYMHXGQUVKSL-LBPRGKRZSA-N
MW516.82 g/mol
LogP4.91
Rot. Bonds8

About (2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-1-ol

(2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-1-ol (PubChem CID 46929303) has the molecular formula C20H20BrClFN3O3S and a molecular weight of 516.82 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-1-ol
PubChem CID46929303
Molecular FormulaC20H20BrClFN3O3S
Molecular Weight516.82 g/mol
Exact Mass515.01
IUPAC Name(2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-1-ol
SMILESCC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@@H](N)CO)cc3Cl)s2)cc1Br
InChIInChI=1S/C20H20BrClFN3O3S/c1-10(2)29-17-4-3-11(5-14(17)21)19-25-26-20(30-19)13-6-16(23)18(7-15(13)22)28-9-12(24)8-27/h3-7,10,12,27H,8-9,24H2,1-2H3/t12-/m0/s1
InChIKeyMQXYMHXGQUVKSL-LBPRGKRZSA-N
XLogP4.91
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.82
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-1-ol?
The IUPAC name of (2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-1-ol (CID 46929303) is (2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-1-ol.
What is the SMILES notation for (2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-1-ol?
The canonical SMILES for (2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-1-ol is CC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@@H](N)CO)cc3Cl)s2)cc1Br.
What is the InChIKey of (2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-1-ol?
The InChIKey is MQXYMHXGQUVKSL-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20BrClFN3O3S/c1-10(2)29-17-4-3-11(5-14(17)21)19-25-26-20(30-19)13-6-16(23)18(7-15(13)22)28-9-12(24)8-27/h3-7,10,12,27H,8-9,24H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-1-ol?
(2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-1-ol has a molecular weight of 516.82 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-chloro-2-fluorophenoxy]propan-1-ol is sourced from PubChem (CID 46929303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).