methyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate

C12H13N3O2S — CID 107648318

IUPACmethyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNc1nnc(C)s1
InChIInChI=1S/C12H13N3O2S/c1-8-14-15-12(18-8)13-7-9-5-3-4-6-10(9)11(16)17-2/h3-6H,7H2,1-2H3,(H,13,15)
InChIKeyRJZLFPOSLXZKLO-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.25
Rot. Bonds4

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

methyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate (PubChem CID 107648318) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is methyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate
PubChem CID107648318
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Namemethyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNc1nnc(C)s1
InChIInChI=1S/C12H13N3O2S/c1-8-14-15-12(18-8)13-7-9-5-3-4-6-10(9)11(16)17-2/h3-6H,7H2,1-2H3,(H,13,15)
InChIKeyRJZLFPOSLXZKLO-UHFFFAOYSA-N
XLogP2.25
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate?
The IUPAC name of methyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate (CID 107648318) is methyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate is COC(=O)c1ccccc1CNc1nnc(C)s1.
What is the InChIKey of methyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate?
The InChIKey is RJZLFPOSLXZKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8-14-15-12(18-8)13-7-9-5-3-4-6-10(9)11(16)17-2/h3-6H,7H2,1-2H3,(H,13,15).
What are the key properties of methyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate?
methyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate has a molecular weight of 263.32 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoate is sourced from PubChem (CID 107648318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).