4-[2-(thiatriazol-5-ylcarbamoylamino)ethyl]benzoic acid

C11H11N5O3S — CID 114913311

IUPAC4-[2-(thiatriazol-5-ylcarbamoylamino)ethyl]benzoic acid
SMILESO=C(NCCc1ccc(C(=O)O)cc1)Nc1nnns1
InChIInChI=1S/C11H11N5O3S/c17-9(18)8-3-1-7(2-4-8)5-6-12-10(19)13-11-14-15-16-20-11/h1-4H,5-6H2,(H,17,18)(H2,12,13,14,16,19)
InChIKeyJSPZRLNGMKSVRI-UHFFFAOYSA-N
MW293.31 g/mol
LogP1.00
Rot. Bonds5

About 4-[2-(thiatriazol-5-ylcarbamoylamino)ethyl]benzoic acid

4-[2-(thiatriazol-5-ylcarbamoylamino)ethyl]benzoic acid (PubChem CID 114913311) has the molecular formula C11H11N5O3S and a molecular weight of 293.31 g/mol. Its IUPAC name is 4-[2-(thiatriazol-5-ylcarbamoylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(thiatriazol-5-ylcarbamoylamino)ethyl]benzoic acid
PubChem CID114913311
Molecular FormulaC11H11N5O3S
Molecular Weight293.31 g/mol
Exact Mass293.06
IUPAC Name4-[2-(thiatriazol-5-ylcarbamoylamino)ethyl]benzoic acid
SMILESO=C(NCCc1ccc(C(=O)O)cc1)Nc1nnns1
InChIInChI=1S/C11H11N5O3S/c17-9(18)8-3-1-7(2-4-8)5-6-12-10(19)13-11-14-15-16-20-11/h1-4H,5-6H2,(H,17,18)(H2,12,13,14,16,19)
InChIKeyJSPZRLNGMKSVRI-UHFFFAOYSA-N
XLogP1.00
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(thiatriazol-5-ylcarbamoylamino)phenyl]propanoic acid
CID 114913565
4-(2-aminoethyl)-N-(thiatriazol-5-yl)benzamide
CID 114912391
4-[2-(4-chlorophenyl)ethylcarbamoylamino]benzoic acid
CID 108891822
4-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]benzoic acid
CID 63227545
4-[2-[(1-methylpyrazol-4-yl)carbamoylamino]ethyl]benzoic acid
CID 61198132
4-phenyl-2-(thiatriazol-5-ylcarbamoylamino)butanoic acid
CID 114920770
4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]benzoic acid
CID 113303891
4-[2-[(2-methoxycarbonylphenyl)carbamoylamino]ethyl]benzoic acid
CID 170554504
4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoic acid
CID 108891296
4-[2-[(3-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
CID 64677982
1-[2-(4-methoxyphenyl)ethyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 30854193
4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
CID 43665707

Frequently Asked Questions

What is the IUPAC name of 4-[2-(thiatriazol-5-ylcarbamoylamino)ethyl]benzoic acid?
The IUPAC name of 4-[2-(thiatriazol-5-ylcarbamoylamino)ethyl]benzoic acid (CID 114913311) is 4-[2-(thiatriazol-5-ylcarbamoylamino)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(thiatriazol-5-ylcarbamoylamino)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(thiatriazol-5-ylcarbamoylamino)ethyl]benzoic acid is O=C(NCCc1ccc(C(=O)O)cc1)Nc1nnns1.
What is the InChIKey of 4-[2-(thiatriazol-5-ylcarbamoylamino)ethyl]benzoic acid?
The InChIKey is JSPZRLNGMKSVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3S/c17-9(18)8-3-1-7(2-4-8)5-6-12-10(19)13-11-14-15-16-20-11/h1-4H,5-6H2,(H,17,18)(H2,12,13,14,16,19).
What are the key properties of 4-[2-(thiatriazol-5-ylcarbamoylamino)ethyl]benzoic acid?
4-[2-(thiatriazol-5-ylcarbamoylamino)ethyl]benzoic acid has a molecular weight of 293.31 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(thiatriazol-5-ylcarbamoylamino)ethyl]benzoic acid is sourced from PubChem (CID 114913311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).