2-[[2-(carboxylatomethylsulfanyl)acetyl]amino]-6-fluorobenzoate

C11H8FNO5S-2 — CID 6926775

IUPAC2-[[2-(carboxylatomethylsulfanyl)acetyl]amino]-6-fluorobenzoate
SMILESO=C([O-])CSCC(=O)Nc1cccc(F)c1C(=O)[O-]
InChIInChI=1S/C11H10FNO5S/c12-6-2-1-3-7(10(6)11(17)18)13-8(14)4-19-5-9(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)(H,17,18)/p-2
InChIKeyDJMXIBYXMXABIJ-UHFFFAOYSA-L
MW285.25 g/mol
LogP-1.39
Rot. Bonds6

About 2-[[2-(carboxylatomethylsulfanyl)acetyl]amino]-6-fluorobenzoate

2-[[2-(carboxylatomethylsulfanyl)acetyl]amino]-6-fluorobenzoate (PubChem CID 6926775) has the molecular formula C11H8FNO5S-2 and a molecular weight of 285.25 g/mol. Its IUPAC name is 2-[[2-(carboxylatomethylsulfanyl)acetyl]amino]-6-fluorobenzoate.

Molecular Properties

Compound Name2-[[2-(carboxylatomethylsulfanyl)acetyl]amino]-6-fluorobenzoate
PubChem CID6926775
Molecular FormulaC11H8FNO5S-2
Molecular Weight285.25 g/mol
Exact Mass285.01
IUPAC Name2-[[2-(carboxylatomethylsulfanyl)acetyl]amino]-6-fluorobenzoate
SMILESO=C([O-])CSCC(=O)Nc1cccc(F)c1C(=O)[O-]
InChIInChI=1S/C11H10FNO5S/c12-6-2-1-3-7(10(6)11(17)18)13-8(14)4-19-5-9(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)(H,17,18)/p-2
InChIKeyDJMXIBYXMXABIJ-UHFFFAOYSA-L
XLogP-1.39
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 5-1.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-acetamido-6-fluorobenzoate
CID 6933649
2-fluoro-6-[(2-phenoxyacetyl)amino]benzoate
CID 6933601
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CID 5216476
2-(2-amino-2-methylpropyl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 66228322
2-[2-(2-cyano-3-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 2814775
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 6969899
2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 9394683
2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(4-methylsulfanylphenyl)acetamide
CID 17482942
N-(2-fluorophenyl)-2-(3-hydroxypropylsulfanyl)acetamide
CID 60623801
2-[(2,3-difluorophenyl)methylsulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 26635770
2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 30583413
2-fluoro-6-(4-methylpentanoylamino)benzoic acid
CID 43442857

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(carboxylatomethylsulfanyl)acetyl]amino]-6-fluorobenzoate?
The IUPAC name of 2-[[2-(carboxylatomethylsulfanyl)acetyl]amino]-6-fluorobenzoate (CID 6926775) is 2-[[2-(carboxylatomethylsulfanyl)acetyl]amino]-6-fluorobenzoate.
What is the SMILES notation for 2-[[2-(carboxylatomethylsulfanyl)acetyl]amino]-6-fluorobenzoate?
The canonical SMILES for 2-[[2-(carboxylatomethylsulfanyl)acetyl]amino]-6-fluorobenzoate is O=C([O-])CSCC(=O)Nc1cccc(F)c1C(=O)[O-].
What is the InChIKey of 2-[[2-(carboxylatomethylsulfanyl)acetyl]amino]-6-fluorobenzoate?
The InChIKey is DJMXIBYXMXABIJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H10FNO5S/c12-6-2-1-3-7(10(6)11(17)18)13-8(14)4-19-5-9(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)(H,17,18)/p-2.
What are the key properties of 2-[[2-(carboxylatomethylsulfanyl)acetyl]amino]-6-fluorobenzoate?
2-[[2-(carboxylatomethylsulfanyl)acetyl]amino]-6-fluorobenzoate has a molecular weight of 285.25 g/mol, XLogP of -1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(carboxylatomethylsulfanyl)acetyl]amino]-6-fluorobenzoate is sourced from PubChem (CID 6926775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).