2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C11H9BrN2O2S2 — CID 105366570

IUPAC2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1cnc(Sc2nc(C)c(C(=O)O)s2)c(Br)c1
InChIInChI=1S/C11H9BrN2O2S2/c1-5-3-7(12)9(13-4-5)18-11-14-6(2)8(17-11)10(15)16/h3-4H,1-2H3,(H,15,16)
InChIKeyJUUZFRJHOWHMPP-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.77
Rot. Bonds3

About 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 105366570) has the molecular formula C11H9BrN2O2S2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID105366570
Molecular FormulaC11H9BrN2O2S2
Molecular Weight345.24 g/mol
Exact Mass343.93
IUPAC Name2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1cnc(Sc2nc(C)c(C(=O)O)s2)c(Br)c1
InChIInChI=1S/C11H9BrN2O2S2/c1-5-3-7(12)9(13-4-5)18-11-14-6(2)8(17-11)10(15)16/h3-4H,1-2H3,(H,15,16)
InChIKeyJUUZFRJHOWHMPP-UHFFFAOYSA-N
XLogP3.77
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

2-(3,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 65417316
2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 79728014
4-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
CID 105366580
2-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 115511373
5-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 105368475
2-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 81054024
2-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80512838
4-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]phenol
CID 105367489
2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid
CID 105366586
2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 107535753
4-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 114574045
2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 66355706

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 105366570) is 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1cnc(Sc2nc(C)c(C(=O)O)s2)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is JUUZFRJHOWHMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S2/c1-5-3-7(12)9(13-4-5)18-11-14-6(2)8(17-11)10(15)16/h3-4H,1-2H3,(H,15,16).
What are the key properties of 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 345.24 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 105366570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).