2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid

C11H10FN5O3S — CID 806763

IUPAC2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1SCC(=O)Nc1ccccc1F
InChIInChI=1S/C11H10FN5O3S/c12-7-3-1-2-4-8(7)13-9(18)6-21-11-14-15-16-17(11)5-10(19)20/h1-4H,5-6H2,(H,13,18)(H,19,20)
InChIKeyGMOOGBOSGFLQEY-UHFFFAOYSA-N
MW311.30 g/mol
LogP0.63
Rot. Bonds6

About 2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid

2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid (PubChem CID 806763) has the molecular formula C11H10FN5O3S and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
PubChem CID806763
Molecular FormulaC11H10FN5O3S
Molecular Weight311.30 g/mol
Exact Mass311.05
IUPAC Name2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1SCC(=O)Nc1ccccc1F
InChIInChI=1S/C11H10FN5O3S/c12-7-3-1-2-4-8(7)13-9(18)6-21-11-14-15-16-17(11)5-10(19)20/h1-4H,5-6H2,(H,13,18)(H,19,20)
InChIKeyGMOOGBOSGFLQEY-UHFFFAOYSA-N
XLogP0.63
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid (CID 806763) is 2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid is O=C(O)Cn1nnnc1SCC(=O)Nc1ccccc1F.
What is the InChIKey of 2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid?
The InChIKey is GMOOGBOSGFLQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN5O3S/c12-7-3-1-2-4-8(7)13-9(18)6-21-11-14-15-16-17(11)5-10(19)20/h1-4H,5-6H2,(H,13,18)(H,19,20).
What are the key properties of 2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid?
2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid has a molecular weight of 311.30 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid is sourced from PubChem (CID 806763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).