4-fluoro-3-(thiatriazol-5-ylcarbamoylamino)benzoic acid

C9H6FN5O3S — CID 114913467

IUPAC4-fluoro-3-(thiatriazol-5-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1nnns1)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C9H6FN5O3S/c10-5-2-1-4(7(16)17)3-6(5)11-8(18)12-9-13-14-15-19-9/h1-3H,(H,16,17)(H2,11,12,13,15,18)
InChIKeyOEGJETSTBNEOJN-UHFFFAOYSA-N
MW283.24 g/mol
LogP1.41
Rot. Bonds3

About 4-fluoro-3-(thiatriazol-5-ylcarbamoylamino)benzoic acid

4-fluoro-3-(thiatriazol-5-ylcarbamoylamino)benzoic acid (PubChem CID 114913467) has the molecular formula C9H6FN5O3S and a molecular weight of 283.24 g/mol. Its IUPAC name is 4-fluoro-3-(thiatriazol-5-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(thiatriazol-5-ylcarbamoylamino)benzoic acid
PubChem CID114913467
Molecular FormulaC9H6FN5O3S
Molecular Weight283.24 g/mol
Exact Mass283.02
IUPAC Name4-fluoro-3-(thiatriazol-5-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1nnns1)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C9H6FN5O3S/c10-5-2-1-4(7(16)17)3-6(5)11-8(18)12-9-13-14-15-19-9/h1-3H,(H,16,17)(H2,11,12,13,15,18)
InChIKeyOEGJETSTBNEOJN-UHFFFAOYSA-N
XLogP1.41
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid
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3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid
CID 65042599
4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid
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4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid
CID 107642588
4-fluoro-3-[(2-methylcyclopropyl)carbamoylamino]benzoic acid
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4-fluoro-3-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
CID 61461761
4-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid
CID 63190153
2-[2-(thiatriazol-5-ylcarbamoylamino)phenoxy]acetic acid
CID 114913435
4-chloro-3-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid
CID 61193058
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid
CID 61180473
3-(3-chloropropanoylamino)-4-fluorobenzoic acid
CID 43700942
4-fluoro-3-[(4-fluoro-3-methylbenzoyl)amino]benzoic acid
CID 63209943

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(thiatriazol-5-ylcarbamoylamino)benzoic acid?
The IUPAC name of 4-fluoro-3-(thiatriazol-5-ylcarbamoylamino)benzoic acid (CID 114913467) is 4-fluoro-3-(thiatriazol-5-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(thiatriazol-5-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-fluoro-3-(thiatriazol-5-ylcarbamoylamino)benzoic acid is O=C(Nc1nnns1)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-(thiatriazol-5-ylcarbamoylamino)benzoic acid?
The InChIKey is OEGJETSTBNEOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN5O3S/c10-5-2-1-4(7(16)17)3-6(5)11-8(18)12-9-13-14-15-19-9/h1-3H,(H,16,17)(H2,11,12,13,15,18).
What are the key properties of 4-fluoro-3-(thiatriazol-5-ylcarbamoylamino)benzoic acid?
4-fluoro-3-(thiatriazol-5-ylcarbamoylamino)benzoic acid has a molecular weight of 283.24 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(thiatriazol-5-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 114913467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).