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

C12H13N3O2S — CID 65209363

IUPAC2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid
SMILESCc1nnc(NCCc2ccccc2C(=O)O)s1
InChIInChI=1S/C12H13N3O2S/c1-8-14-15-12(18-8)13-7-6-9-4-2-3-5-10(9)11(16)17/h2-5H,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyOAQXPFJOEWNJEM-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.20
Rot. Bonds5

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

2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid (PubChem CID 65209363) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid
PubChem CID65209363
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid
SMILESCc1nnc(NCCc2ccccc2C(=O)O)s1
InChIInChI=1S/C12H13N3O2S/c1-8-14-15-12(18-8)13-7-6-9-4-2-3-5-10(9)11(16)17/h2-5H,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyOAQXPFJOEWNJEM-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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Related Compounds

2'-(5-Methyl-[1,3,4]thiadiazol-2-ylcarbamoyl)-biphenyl-2-carboxylic acid
CID 815832
2-[(5-Methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid
CID 810149
6-[(5-Methyl-1,3,4-thiadiazol-2-yl)carbamoyl]biphenyl-2-carboxylic acid
CID 73254753
3-[(5-Methyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid
CID 3541469
2-[(5-Ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoic acid
CID 781358
2-(2-((5-(4-Fluorobenzyl)-1,3,4-thiadiazol-2-yl)amino)-2-oxoethyl)benzoic acid
CID 56761966
2-(2-Oxo-2-((5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)amino)ethyl)benzoic acid
CID 56763115
4-[[[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid
CID 114449295
4-[2-[[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid
CID 114449312
3-[[[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid
CID 114449319
3-[2-[[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid
CID 114449375
2-[2-[[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]benzoic acid
CID 114449380

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid (CID 65209363) is 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid is Cc1nnc(NCCc2ccccc2C(=O)O)s1.
What is the InChIKey of 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid?
The InChIKey is OAQXPFJOEWNJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8-14-15-12(18-8)13-7-6-9-4-2-3-5-10(9)11(16)17/h2-5H,6-7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid?
2-[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 2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzoic acid is sourced from PubChem (CID 65209363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).