3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid

C12H13N3O2S — CID 65209307

IUPAC3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid
SMILESCc1nnc(NCCc2cccc(C(=O)O)c2)s1
InChIInChI=1S/C12H13N3O2S/c1-8-14-15-12(18-8)13-6-5-9-3-2-4-10(7-9)11(16)17/h2-4,7H,5-6H2,1H3,(H,13,15)(H,16,17)
InChIKeyKIJCYATUBUOLQP-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.20
Rot. Bonds5

About 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid

3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid (PubChem CID 65209307) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid
PubChem CID65209307
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid
SMILESCc1nnc(NCCc2cccc(C(=O)O)c2)s1
InChIInChI=1S/C12H13N3O2S/c1-8-14-15-12(18-8)13-6-5-9-3-2-4-10(7-9)11(16)17/h2-4,7H,5-6H2,1H3,(H,13,15)(H,16,17)
InChIKeyKIJCYATUBUOLQP-UHFFFAOYSA-N
XLogP2.20
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid (CID 65209307) is 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid is Cc1nnc(NCCc2cccc(C(=O)O)c2)s1.
What is the InChIKey of 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid?
The InChIKey is KIJCYATUBUOLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8-14-15-12(18-8)13-6-5-9-3-2-4-10(7-9)11(16)17/h2-4,7H,5-6H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid?
3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid has a molecular weight of 263.32 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid is sourced from PubChem (CID 65209307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).