7-[(4-bromo-1,3-thiazol-2-yl)amino]heptanoic acid

C10H15BrN2O2S — CID 79398838

IUPAC7-[(4-bromo-1,3-thiazol-2-yl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNc1nc(Br)cs1
InChIInChI=1S/C10H15BrN2O2S/c11-8-7-16-10(13-8)12-6-4-2-1-3-5-9(14)15/h7H,1-6H2,(H,12,13)(H,14,15)
InChIKeyKBOSVWMUXMVFCH-UHFFFAOYSA-N
MW307.21 g/mol
LogP3.35
Rot. Bonds8

About 7-[(4-bromo-1,3-thiazol-2-yl)amino]heptanoic acid

7-[(4-bromo-1,3-thiazol-2-yl)amino]heptanoic acid (PubChem CID 79398838) has the molecular formula C10H15BrN2O2S and a molecular weight of 307.21 g/mol. Its IUPAC name is 7-[(4-bromo-1,3-thiazol-2-yl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(4-bromo-1,3-thiazol-2-yl)amino]heptanoic acid
PubChem CID79398838
Molecular FormulaC10H15BrN2O2S
Molecular Weight307.21 g/mol
Exact Mass306.00
IUPAC Name7-[(4-bromo-1,3-thiazol-2-yl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNc1nc(Br)cs1
InChIInChI=1S/C10H15BrN2O2S/c11-8-7-16-10(13-8)12-6-4-2-1-3-5-9(14)15/h7H,1-6H2,(H,12,13)(H,14,15)
InChIKeyKBOSVWMUXMVFCH-UHFFFAOYSA-N
XLogP3.35
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromo-1,3-thiazol-2-yl)amino]heptanoic acid?
The IUPAC name of 7-[(4-bromo-1,3-thiazol-2-yl)amino]heptanoic acid (CID 79398838) is 7-[(4-bromo-1,3-thiazol-2-yl)amino]heptanoic acid.
What is the SMILES notation for 7-[(4-bromo-1,3-thiazol-2-yl)amino]heptanoic acid?
The canonical SMILES for 7-[(4-bromo-1,3-thiazol-2-yl)amino]heptanoic acid is O=C(O)CCCCCCNc1nc(Br)cs1.
What is the InChIKey of 7-[(4-bromo-1,3-thiazol-2-yl)amino]heptanoic acid?
The InChIKey is KBOSVWMUXMVFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2S/c11-8-7-16-10(13-8)12-6-4-2-1-3-5-9(14)15/h7H,1-6H2,(H,12,13)(H,14,15).
What are the key properties of 7-[(4-bromo-1,3-thiazol-2-yl)amino]heptanoic acid?
7-[(4-bromo-1,3-thiazol-2-yl)amino]heptanoic acid has a molecular weight of 307.21 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromo-1,3-thiazol-2-yl)amino]heptanoic acid is sourced from PubChem (CID 79398838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).