ethyl 4-[(6-methyl-1,2-dihydropyrazolo[1,5-b][1,2,4]thiadiazol-2-yl)amino]benzoate

C14H16N4O2S — CID 4013085

IUPACethyl 4-[(6-methyl-1,2-dihydropyrazolo[1,5-b][1,2,4]thiadiazol-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2Nc3cc(C)nn3S2)cc1
InChIInChI=1S/C14H16N4O2S/c1-3-20-13(19)10-4-6-11(7-5-10)15-14-16-12-8-9(2)17-18(12)21-14/h4-8,14-16H,3H2,1-2H3
InChIKeyQLRGAWGWXHRWHN-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.69
Rot. Bonds4

About ethyl 4-[(6-methyl-1,2-dihydropyrazolo[1,5-b][1,2,4]thiadiazol-2-yl)amino]benzoate

ethyl 4-[(6-methyl-1,2-dihydropyrazolo[1,5-b][1,2,4]thiadiazol-2-yl)amino]benzoate (PubChem CID 4013085) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is ethyl 4-[(6-methyl-1,2-dihydropyrazolo[1,5-b][1,2,4]thiadiazol-2-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(6-methyl-1,2-dihydropyrazolo[1,5-b][1,2,4]thiadiazol-2-yl)amino]benzoate
PubChem CID4013085
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Nameethyl 4-[(6-methyl-1,2-dihydropyrazolo[1,5-b][1,2,4]thiadiazol-2-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2Nc3cc(C)nn3S2)cc1
InChIInChI=1S/C14H16N4O2S/c1-3-20-13(19)10-4-6-11(7-5-10)15-14-16-12-8-9(2)17-18(12)21-14/h4-8,14-16H,3H2,1-2H3
InChIKeyQLRGAWGWXHRWHN-UHFFFAOYSA-N
XLogP2.69
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-methyl-1,2-dihydropyrazolo[1,5-b][1,2,4]thiadiazol-2-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(6-methyl-1,2-dihydropyrazolo[1,5-b][1,2,4]thiadiazol-2-yl)amino]benzoate (CID 4013085) is ethyl 4-[(6-methyl-1,2-dihydropyrazolo[1,5-b][1,2,4]thiadiazol-2-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(6-methyl-1,2-dihydropyrazolo[1,5-b][1,2,4]thiadiazol-2-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(6-methyl-1,2-dihydropyrazolo[1,5-b][1,2,4]thiadiazol-2-yl)amino]benzoate is CCOC(=O)c1ccc(NC2Nc3cc(C)nn3S2)cc1.
What is the InChIKey of ethyl 4-[(6-methyl-1,2-dihydropyrazolo[1,5-b][1,2,4]thiadiazol-2-yl)amino]benzoate?
The InChIKey is QLRGAWGWXHRWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-3-20-13(19)10-4-6-11(7-5-10)15-14-16-12-8-9(2)17-18(12)21-14/h4-8,14-16H,3H2,1-2H3.
What are the key properties of ethyl 4-[(6-methyl-1,2-dihydropyrazolo[1,5-b][1,2,4]thiadiazol-2-yl)amino]benzoate?
ethyl 4-[(6-methyl-1,2-dihydropyrazolo[1,5-b][1,2,4]thiadiazol-2-yl)amino]benzoate has a molecular weight of 304.38 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-methyl-1,2-dihydropyrazolo[1,5-b][1,2,4]thiadiazol-2-yl)amino]benzoate is sourced from PubChem (CID 4013085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).