3-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

C16H12FN5O3S — CID 1291984

IUPAC3-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESO=C(CSc1nnnn1-c1cccc(C(=O)O)c1)Nc1ccccc1F
InChIInChI=1S/C16H12FN5O3S/c17-12-6-1-2-7-13(12)18-14(23)9-26-16-19-20-21-22(16)11-5-3-4-10(8-11)15(24)25/h1-8H,9H2,(H,18,23)(H,24,25)
InChIKeyGTAPKMZPZJWPRH-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.23
Rot. Bonds6

About 3-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

3-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (PubChem CID 1291984) has the molecular formula C16H12FN5O3S and a molecular weight of 373.37 g/mol. Its IUPAC name is 3-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
PubChem CID1291984
Molecular FormulaC16H12FN5O3S
Molecular Weight373.37 g/mol
Exact Mass373.06
IUPAC Name3-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESO=C(CSc1nnnn1-c1cccc(C(=O)O)c1)Nc1ccccc1F
InChIInChI=1S/C16H12FN5O3S/c17-12-6-1-2-7-13(12)18-14(23)9-26-16-19-20-21-22(16)11-5-3-4-10(8-11)15(24)25/h1-8H,9H2,(H,18,23)(H,24,25)
InChIKeyGTAPKMZPZJWPRH-UHFFFAOYSA-N
XLogP2.23
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(5-Cyclohexylcarbamoylmethylsulfanyl-tetrazol-1-yl)-benzoic acid
CID 1071305
4-{5-[(2-Fluorophenyl)methylthio]-1,2,3,4-tetraazolyl}benzoic acid
CID 700564
4-(5-Benzylsulfanyltetrazol-1-yl)benzoic acid
CID 777746
4-[[1-(4-Fluorophenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid
CID 834173
4-[5-[2-(2-Fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
CID 1330757
3-(5-(ethylthio)-1H-tetrazol-1-yl)benzoic acid
CID 713658
3-[5-[(2-Chlorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
CID 713702
2-Chloro-5-[5-[(2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
CID 1017551
4-(5-{[2-(cyclopropylamino)-2-oxoethyl]sulfanyl}-1H-tetrazol-1-yl)benzoic acid
CID 935211
5-[[2-(1-Methyltetrazol-5-yl)sulfanylacetyl]amino]benzene-1,3-dicarboxylic acid
CID 2406710
3-(5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)benzoic acid
CID 52942437
4-(((1-(3,4-dimethylphenyl)-1H-tetrazol-5-yl)thio)methyl)benzoic acid
CID 713551

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The IUPAC name of 3-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (CID 1291984) is 3-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is O=C(CSc1nnnn1-c1cccc(C(=O)O)c1)Nc1ccccc1F.
What is the InChIKey of 3-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The InChIKey is GTAPKMZPZJWPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O3S/c17-12-6-1-2-7-13(12)18-14(23)9-26-16-19-20-21-22(16)11-5-3-4-10(8-11)15(24)25/h1-8H,9H2,(H,18,23)(H,24,25).
What are the key properties of 3-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
3-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid has a molecular weight of 373.37 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is sourced from PubChem (CID 1291984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).