5-[2-amino-5-[2-ethoxy-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;hydrobromide

C18H18BrN5O2S2 — CID 87942247

IUPAC5-[2-amino-5-[2-ethoxy-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;hydrobromide
SMILESBr.CCOc1ccc(-c2ncco2)cc1-c1sc(N)nc1-c1sc(N)nc1C
InChIInChI=1S/C18H17N5O2S2.BrH/c1-3-24-12-5-4-10(16-21-6-7-25-16)8-11(12)15-13(23-18(20)27-15)14-9(2)22-17(19)26-14;/h4-8H,3H2,1-2H3,(H2,19,22)(H2,20,23);1H
InChIKeyOHODWYUIFSICAA-UHFFFAOYSA-N
MW480.41 g/mol
LogP5.04
Rot. Bonds5

About 5-[2-amino-5-[2-ethoxy-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;hydrobromide

5-[2-amino-5-[2-ethoxy-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;hydrobromide (PubChem CID 87942247) has the molecular formula C18H18BrN5O2S2 and a molecular weight of 480.41 g/mol. Its IUPAC name is 5-[2-amino-5-[2-ethoxy-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;hydrobromide.

Molecular Properties

Compound Name5-[2-amino-5-[2-ethoxy-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;hydrobromide
PubChem CID87942247
Molecular FormulaC18H18BrN5O2S2
Molecular Weight480.41 g/mol
Exact Mass479.01
IUPAC Name5-[2-amino-5-[2-ethoxy-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;hydrobromide
SMILESBr.CCOc1ccc(-c2ncco2)cc1-c1sc(N)nc1-c1sc(N)nc1C
InChIInChI=1S/C18H17N5O2S2.BrH/c1-3-24-12-5-4-10(16-21-6-7-25-16)8-11(12)15-13(23-18(20)27-15)14-9(2)22-17(19)26-14;/h4-8H,3H2,1-2H3,(H2,19,22)(H2,20,23);1H
InChIKeyOHODWYUIFSICAA-UHFFFAOYSA-N
XLogP5.04
TPSA113.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.41
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazole_amine_A(4)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-[2-ethoxy-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;hydrobromide?
The IUPAC name of 5-[2-amino-5-[2-ethoxy-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;hydrobromide (CID 87942247) is 5-[2-amino-5-[2-ethoxy-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;hydrobromide.
What is the SMILES notation for 5-[2-amino-5-[2-ethoxy-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;hydrobromide?
The canonical SMILES for 5-[2-amino-5-[2-ethoxy-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;hydrobromide is Br.CCOc1ccc(-c2ncco2)cc1-c1sc(N)nc1-c1sc(N)nc1C.
What is the InChIKey of 5-[2-amino-5-[2-ethoxy-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;hydrobromide?
The InChIKey is OHODWYUIFSICAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S2.BrH/c1-3-24-12-5-4-10(16-21-6-7-25-16)8-11(12)15-13(23-18(20)27-15)14-9(2)22-17(19)26-14;/h4-8H,3H2,1-2H3,(H2,19,22)(H2,20,23);1H.
What are the key properties of 5-[2-amino-5-[2-ethoxy-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;hydrobromide?
5-[2-amino-5-[2-ethoxy-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;hydrobromide has a molecular weight of 480.41 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-5-[2-ethoxy-5-(1,3-oxazol-2-yl)phenyl]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;hydrobromide is sourced from PubChem (CID 87942247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).