2-[2-[(1,2,4-thiadiazol-5-ylamino)methyl]phenyl]acetic acid

C11H11N3O2S — CID 81318048

IUPAC2-[2-[(1,2,4-thiadiazol-5-ylamino)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CNc1ncns1
InChIInChI=1S/C11H11N3O2S/c15-10(16)5-8-3-1-2-4-9(8)6-12-11-13-7-14-17-11/h1-4,7H,5-6H2,(H,15,16)(H,12,13,14)
InChIKeyOJQPCBSOALIBCY-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.78
Rot. Bonds5

About 2-[2-[(1,2,4-thiadiazol-5-ylamino)methyl]phenyl]acetic acid

2-[2-[(1,2,4-thiadiazol-5-ylamino)methyl]phenyl]acetic acid (PubChem CID 81318048) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 2-[2-[(1,2,4-thiadiazol-5-ylamino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1,2,4-thiadiazol-5-ylamino)methyl]phenyl]acetic acid
PubChem CID81318048
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name2-[2-[(1,2,4-thiadiazol-5-ylamino)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CNc1ncns1
InChIInChI=1S/C11H11N3O2S/c15-10(16)5-8-3-1-2-4-9(8)6-12-11-13-7-14-17-11/h1-4,7H,5-6H2,(H,15,16)(H,12,13,14)
InChIKeyOJQPCBSOALIBCY-UHFFFAOYSA-N
XLogP1.78
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,2,4-thiadiazol-5-ylamino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(1,2,4-thiadiazol-5-ylamino)methyl]phenyl]acetic acid (CID 81318048) is 2-[2-[(1,2,4-thiadiazol-5-ylamino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(1,2,4-thiadiazol-5-ylamino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(1,2,4-thiadiazol-5-ylamino)methyl]phenyl]acetic acid is O=C(O)Cc1ccccc1CNc1ncns1.
What is the InChIKey of 2-[2-[(1,2,4-thiadiazol-5-ylamino)methyl]phenyl]acetic acid?
The InChIKey is OJQPCBSOALIBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c15-10(16)5-8-3-1-2-4-9(8)6-12-11-13-7-14-17-11/h1-4,7H,5-6H2,(H,15,16)(H,12,13,14).
What are the key properties of 2-[2-[(1,2,4-thiadiazol-5-ylamino)methyl]phenyl]acetic acid?
2-[2-[(1,2,4-thiadiazol-5-ylamino)methyl]phenyl]acetic acid has a molecular weight of 249.30 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,2,4-thiadiazol-5-ylamino)methyl]phenyl]acetic acid is sourced from PubChem (CID 81318048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).