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

C11H12N4O2S — CID 96666715

IUPACmethyl 2-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nnc(CN)s1
InChIInChI=1S/C11H12N4O2S/c1-17-10(16)7-4-2-3-5-8(7)13-11-15-14-9(6-12)18-11/h2-5H,6,12H2,1H3,(H,13,15)
InChIKeyXZPOEAUECXIQAY-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.53
Rot. Bonds4

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

methyl 2-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]amino]benzoate (PubChem CID 96666715) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is methyl 2-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]amino]benzoate
PubChem CID96666715
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Namemethyl 2-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nnc(CN)s1
InChIInChI=1S/C11H12N4O2S/c1-17-10(16)7-4-2-3-5-8(7)13-11-15-14-9(6-12)18-11/h2-5H,6,12H2,1H3,(H,13,15)
InChIKeyXZPOEAUECXIQAY-UHFFFAOYSA-N
XLogP1.53
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(aminomethyl)-N-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 96663796
5-(aminomethyl)-N-(2-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-amine
CID 96666799
ethane;2-(2-methoxycarbonylanilino)benzoic acid
CID 54418297
methyl 2-hydrazinylbenzoate;hydrochloride
CID 71758151
2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]benzoic acid
CID 14709600
2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]benzoic acid
CID 12509218
ethane;methyl 2-(4-methylanilino)benzoate
CID 91139504
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866797
methyl 2-(methylamino)benzoate;hydrochloride
CID 141440626
methyl 2-[[5-amino-6-(diethylamino)pyrimidin-4-yl]amino]benzoate
CID 19136754
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)urea
CID 881043

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]amino]benzoate (CID 96666715) is methyl 2-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1nnc(CN)s1.
What is the InChIKey of methyl 2-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]amino]benzoate?
The InChIKey is XZPOEAUECXIQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-17-10(16)7-4-2-3-5-8(7)13-11-15-14-9(6-12)18-11/h2-5H,6,12H2,1H3,(H,13,15).
What are the key properties of methyl 2-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]amino]benzoate?
methyl 2-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]amino]benzoate has a molecular weight of 264.31 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]amino]benzoate is sourced from PubChem (CID 96666715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).