3-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-2-methylpropanoic acid

C14H15BrN2O3S — CID 119236798

IUPAC3-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-2-methylpropanoic acid
SMILESCC(CNC(=O)CCc1nc2cc(Br)ccc2s1)C(=O)O
InChIInChI=1S/C14H15BrN2O3S/c1-8(14(19)20)7-16-12(18)4-5-13-17-10-6-9(15)2-3-11(10)21-13/h2-3,6,8H,4-5,7H2,1H3,(H,16,18)(H,19,20)
InChIKeyBAGCVZRHVBBMRU-UHFFFAOYSA-N
MW371.26 g/mol
LogP2.83
Rot. Bonds6

About 3-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-2-methylpropanoic acid

3-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-2-methylpropanoic acid (PubChem CID 119236798) has the molecular formula C14H15BrN2O3S and a molecular weight of 371.26 g/mol. Its IUPAC name is 3-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-2-methylpropanoic acid
PubChem CID119236798
Molecular FormulaC14H15BrN2O3S
Molecular Weight371.26 g/mol
Exact Mass370.00
IUPAC Name3-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-2-methylpropanoic acid
SMILESCC(CNC(=O)CCc1nc2cc(Br)ccc2s1)C(=O)O
InChIInChI=1S/C14H15BrN2O3S/c1-8(14(19)20)7-16-12(18)4-5-13-17-10-6-9(15)2-3-11(10)21-13/h2-3,6,8H,4-5,7H2,1H3,(H,16,18)(H,19,20)
InChIKeyBAGCVZRHVBBMRU-UHFFFAOYSA-N
XLogP2.83
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-2-methylpropanoic acid (CID 119236798) is 3-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-2-methylpropanoic acid is CC(CNC(=O)CCc1nc2cc(Br)ccc2s1)C(=O)O.
What is the InChIKey of 3-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-2-methylpropanoic acid?
The InChIKey is BAGCVZRHVBBMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3S/c1-8(14(19)20)7-16-12(18)4-5-13-17-10-6-9(15)2-3-11(10)21-13/h2-3,6,8H,4-5,7H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 3-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-2-methylpropanoic acid?
3-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-2-methylpropanoic acid has a molecular weight of 371.26 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119236798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).