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

C12H11FN2O2S2 — CID 114084104

IUPAC2-[2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(SCc2cncc(F)c2)sc1CC(=O)O
InChIInChI=1S/C12H11FN2O2S2/c1-7-10(3-11(16)17)19-12(15-7)18-6-8-2-9(13)5-14-4-8/h2,4-5H,3,6H2,1H3,(H,16,17)
InChIKeyNCPCNHIYGLZOLR-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.91
Rot. Bonds5

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

2-[2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 114084104) has the molecular formula C12H11FN2O2S2 and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID114084104
Molecular FormulaC12H11FN2O2S2
Molecular Weight298.36 g/mol
Exact Mass298.02
IUPAC Name2-[2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(SCc2cncc(F)c2)sc1CC(=O)O
InChIInChI=1S/C12H11FN2O2S2/c1-7-10(3-11(16)17)19-12(15-7)18-6-8-2-9(13)5-14-4-8/h2,4-5H,3,6H2,1H3,(H,16,17)
InChIKeyNCPCNHIYGLZOLR-UHFFFAOYSA-N
XLogP2.91
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 105369882
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CID 29293504
2-[2-[(2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 114929988
2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
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2-[2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 80664564
2-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 29080549
2-[2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 104791242
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-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]pyridine-3-carboxylic acid
CID 19066126
2-[4-methyl-2-(phenylmethoxymethylsulfanyl)-1,3-thiazol-5-yl]acetic acid
CID 102939372
2-[2-(5,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid (CID 114084104) is 2-[2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid is Cc1nc(SCc2cncc(F)c2)sc1CC(=O)O.
What is the InChIKey of 2-[2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is NCPCNHIYGLZOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S2/c1-7-10(3-11(16)17)19-12(15-7)18-6-8-2-9(13)5-14-4-8/h2,4-5H,3,6H2,1H3,(H,16,17).
What are the key properties of 2-[2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
2-[2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 298.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 114084104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).