2-[2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid

C11H9BrN2O2S2 — CID 104796019

IUPAC2-[2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(SCc2ccc(Br)cn2)n1
InChIInChI=1S/C11H9BrN2O2S2/c12-7-1-2-8(13-4-7)5-17-11-14-9(6-18-11)3-10(15)16/h1-2,4,6H,3,5H2,(H,15,16)
InChIKeyISLBEWGXEBLPRD-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.22
Rot. Bonds5

About 2-[2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 104796019) has the molecular formula C11H9BrN2O2S2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-[2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID104796019
Molecular FormulaC11H9BrN2O2S2
Molecular Weight345.24 g/mol
Exact Mass343.93
IUPAC Name2-[2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(SCc2ccc(Br)cn2)n1
InChIInChI=1S/C11H9BrN2O2S2/c12-7-1-2-8(13-4-7)5-17-11-14-9(6-18-11)3-10(15)16/h1-2,4,6H,3,5H2,(H,15,16)
InChIKeyISLBEWGXEBLPRD-UHFFFAOYSA-N
XLogP3.22
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
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2-[2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
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2-[(5-bromo-2-pyridinyl)methylsulfanyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid (CID 104796019) is 2-[2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(SCc2ccc(Br)cn2)n1.
What is the InChIKey of 2-[2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is ISLBEWGXEBLPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S2/c12-7-1-2-8(13-4-7)5-17-11-14-9(6-18-11)3-10(15)16/h1-2,4,6H,3,5H2,(H,15,16).
What are the key properties of 2-[2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 345.24 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 104796019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).