6-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid

C11H17BrN2O2S — CID 79399334

IUPAC6-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid
SMILESCC(CCCC(C)C(=O)O)Nc1nc(Br)cs1
InChIInChI=1S/C11H17BrN2O2S/c1-7(10(15)16)4-3-5-8(2)13-11-14-9(12)6-17-11/h6-8H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyCFVZGTWMWIHJRY-UHFFFAOYSA-N
MW321.24 g/mol
LogP3.60
Rot. Bonds7

About 6-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid

6-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid (PubChem CID 79399334) has the molecular formula C11H17BrN2O2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 6-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid.

Molecular Properties

Compound Name6-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid
PubChem CID79399334
Molecular FormulaC11H17BrN2O2S
Molecular Weight321.24 g/mol
Exact Mass320.02
IUPAC Name6-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid
SMILESCC(CCCC(C)C(=O)O)Nc1nc(Br)cs1
InChIInChI=1S/C11H17BrN2O2S/c1-7(10(15)16)4-3-5-8(2)13-11-14-9(12)6-17-11/h6-8H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyCFVZGTWMWIHJRY-UHFFFAOYSA-N
XLogP3.60
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid?
The IUPAC name of 6-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid (CID 79399334) is 6-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid.
What is the SMILES notation for 6-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid?
The canonical SMILES for 6-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid is CC(CCCC(C)C(=O)O)Nc1nc(Br)cs1.
What is the InChIKey of 6-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid?
The InChIKey is CFVZGTWMWIHJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2S/c1-7(10(15)16)4-3-5-8(2)13-11-14-9(12)6-17-11/h6-8H,3-5H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 6-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid?
6-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid has a molecular weight of 321.24 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid is sourced from PubChem (CID 79399334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).