N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-4-bromo-2-hydroxybenzamide

C12H12BrN3O2S — CID 64557640

IUPACN-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-4-bromo-2-hydroxybenzamide
SMILESCC(N)c1csc(NC(=O)c2ccc(Br)cc2O)n1
InChIInChI=1S/C12H12BrN3O2S/c1-6(14)9-5-19-12(15-9)16-11(18)8-3-2-7(13)4-10(8)17/h2-6,17H,14H2,1H3,(H,15,16,18)
InChIKeyGERKKCAVBLDMDD-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.88
Rot. Bonds3

About N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-4-bromo-2-hydroxybenzamide

N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-4-bromo-2-hydroxybenzamide (PubChem CID 64557640) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-4-bromo-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-4-bromo-2-hydroxybenzamide
PubChem CID64557640
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC NameN-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-4-bromo-2-hydroxybenzamide
SMILESCC(N)c1csc(NC(=O)c2ccc(Br)cc2O)n1
InChIInChI=1S/C12H12BrN3O2S/c1-6(14)9-5-19-12(15-9)16-11(18)8-3-2-7(13)4-10(8)17/h2-6,17H,14H2,1H3,(H,15,16,18)
InChIKeyGERKKCAVBLDMDD-UHFFFAOYSA-N
XLogP2.88
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-4-bromo-2-hydroxybenzamide?
The IUPAC name of N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-4-bromo-2-hydroxybenzamide (CID 64557640) is N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-4-bromo-2-hydroxybenzamide.
What is the SMILES notation for N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-4-bromo-2-hydroxybenzamide?
The canonical SMILES for N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-4-bromo-2-hydroxybenzamide is CC(N)c1csc(NC(=O)c2ccc(Br)cc2O)n1.
What is the InChIKey of N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-4-bromo-2-hydroxybenzamide?
The InChIKey is GERKKCAVBLDMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-6(14)9-5-19-12(15-9)16-11(18)8-3-2-7(13)4-10(8)17/h2-6,17H,14H2,1H3,(H,15,16,18).
What are the key properties of N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-4-bromo-2-hydroxybenzamide?
N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-4-bromo-2-hydroxybenzamide has a molecular weight of 342.22 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-4-bromo-2-hydroxybenzamide is sourced from PubChem (CID 64557640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).