2-fluoro-5-[(1-methylimidazol-2-yl)methylsulfanyl]benzoic acid

C12H11FN2O2S — CID 113371667

IUPAC2-fluoro-5-[(1-methylimidazol-2-yl)methylsulfanyl]benzoic acid
SMILESCn1ccnc1CSc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H11FN2O2S/c1-15-5-4-14-11(15)7-18-8-2-3-10(13)9(6-8)12(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyMEZPFIWOBXCXDW-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.55
Rot. Bonds4

About 2-fluoro-5-[(1-methylimidazol-2-yl)methylsulfanyl]benzoic acid

2-fluoro-5-[(1-methylimidazol-2-yl)methylsulfanyl]benzoic acid (PubChem CID 113371667) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-fluoro-5-[(1-methylimidazol-2-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(1-methylimidazol-2-yl)methylsulfanyl]benzoic acid
PubChem CID113371667
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name2-fluoro-5-[(1-methylimidazol-2-yl)methylsulfanyl]benzoic acid
SMILESCn1ccnc1CSc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H11FN2O2S/c1-15-5-4-14-11(15)7-18-8-2-3-10(13)9(6-8)12(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyMEZPFIWOBXCXDW-UHFFFAOYSA-N
XLogP2.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-methylimidazol-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79149430
2-fluoro-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)benzoic acid
CID 107076507
5-fluoro-2-[(1-methylimidazol-2-yl)methoxy]benzoic acid
CID 71741821
3-[(1-methylimidazol-2-yl)methylsulfanyl]aniline
CID 79133511
5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 116518727
5-[(3-chloro-4-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 113371653
2-methyl-4-[(1-methylimidazol-2-yl)methylsulfanylmethyl]benzoic acid
CID 171792438
5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 106993415
5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-2-fluorobenzoic acid
CID 113371669
2-fluoro-5-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]benzoic acid
CID 102999513
5-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 113454064
5-chloro-2-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 63235961

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(1-methylimidazol-2-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[(1-methylimidazol-2-yl)methylsulfanyl]benzoic acid (CID 113371667) is 2-fluoro-5-[(1-methylimidazol-2-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(1-methylimidazol-2-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(1-methylimidazol-2-yl)methylsulfanyl]benzoic acid is Cn1ccnc1CSc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-[(1-methylimidazol-2-yl)methylsulfanyl]benzoic acid?
The InChIKey is MEZPFIWOBXCXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-15-5-4-14-11(15)7-18-8-2-3-10(13)9(6-8)12(16)17/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 2-fluoro-5-[(1-methylimidazol-2-yl)methylsulfanyl]benzoic acid?
2-fluoro-5-[(1-methylimidazol-2-yl)methylsulfanyl]benzoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(1-methylimidazol-2-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 113371667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).