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

C13H11BrFNO2S2 — CID 29293504

IUPAC2-[2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(SCc2cc(F)ccc2Br)sc1CC(=O)O
InChIInChI=1S/C13H11BrFNO2S2/c1-7-11(5-12(17)18)20-13(16-7)19-6-8-4-9(15)2-3-10(8)14/h2-4H,5-6H2,1H3,(H,17,18)
InChIKeyUEUZHXZMQXHDKL-UHFFFAOYSA-N
MW376.27 g/mol
LogP4.27
Rot. Bonds5

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

2-[2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 29293504) has the molecular formula C13H11BrFNO2S2 and a molecular weight of 376.27 g/mol. Its IUPAC name is 2-[2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID29293504
Molecular FormulaC13H11BrFNO2S2
Molecular Weight376.27 g/mol
Exact Mass374.94
IUPAC Name2-[2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(SCc2cc(F)ccc2Br)sc1CC(=O)O
InChIInChI=1S/C13H11BrFNO2S2/c1-7-11(5-12(17)18)20-13(16-7)19-6-8-4-9(15)2-3-10(8)14/h2-4H,5-6H2,1H3,(H,17,18)
InChIKeyUEUZHXZMQXHDKL-UHFFFAOYSA-N
XLogP4.27
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 105369882
2-[2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 114084104
2-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 29080549
2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 70518269
2-[2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 80664564
2-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]pyridine-3-carboxylic acid
CID 19066126
2-[2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetamide
CID 46683590
2-[4-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-thiazol-5-yl]acetic acid
CID 28782193
2-[2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 43144077
2-[2-(2,4-difluoroanilino)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82065143
2-[2-(2,5-difluoroanilino)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82065142
2-[4-methyl-2-(phenylmethoxymethylsulfanyl)-1,3-thiazol-5-yl]acetic acid
CID 102939372

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid (CID 29293504) is 2-[2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid is Cc1nc(SCc2cc(F)ccc2Br)sc1CC(=O)O.
What is the InChIKey of 2-[2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is UEUZHXZMQXHDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO2S2/c1-7-11(5-12(17)18)20-13(16-7)19-6-8-4-9(15)2-3-10(8)14/h2-4H,5-6H2,1H3,(H,17,18).
What are the key properties of 2-[2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
2-[2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 376.27 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 29293504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).