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

C12H13N3O2S2 — CID 112580244

IUPACethyl 3-amino-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate
SMILESCCOC(=O)c1cccc(N)c1Sc1nc(C)ns1
InChIInChI=1S/C12H13N3O2S2/c1-3-17-11(16)8-5-4-6-9(13)10(8)18-12-14-7(2)15-19-12/h4-6H,3,13H2,1-2H3
InChIKeyAXKNSDLYCRCEGQ-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.76
Rot. Bonds4

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

ethyl 3-amino-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate (PubChem CID 112580244) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is ethyl 3-amino-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate
PubChem CID112580244
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Nameethyl 3-amino-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate
SMILESCCOC(=O)c1cccc(N)c1Sc1nc(C)ns1
InChIInChI=1S/C12H13N3O2S2/c1-3-17-11(16)8-5-4-6-9(13)10(8)18-12-14-7(2)15-19-12/h4-6H,3,13H2,1-2H3
InChIKeyAXKNSDLYCRCEGQ-UHFFFAOYSA-N
XLogP2.76
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzamide
CID 112580243
ethyl 5-amino-3-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate
CID 107198820
ethyl 3-amino-2-(5-methylpyrimidin-2-yl)sulfanylbenzoate
CID 115935953
ethyl 3-amino-2-thiophen-2-ylsulfanylbenzoate
CID 112579955
ethyl 3-amino-2-(3,4-dimethylphenyl)sulfanylbenzoate
CID 115935917
ethyl 3-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]benzoate
CID 115935990
ethyl 3-amino-2-(2,5-dimethylphenyl)sulfanylbenzoate
CID 115935926
ethyl 3-amino-2-[(5-chloro-2-pyridinyl)sulfanyl]benzoate
CID 115935992
2-amino-3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzamide
CID 115547709
ethyl 3-amino-2-hydroxybenzoate;hydrochloride
CID 117046540
ethyl 5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700561
ethyl 3-amino-2-fluorobenzoate
CID 46311258

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate?
The IUPAC name of ethyl 3-amino-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate (CID 112580244) is ethyl 3-amino-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate.
What is the SMILES notation for ethyl 3-amino-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate?
The canonical SMILES for ethyl 3-amino-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate is CCOC(=O)c1cccc(N)c1Sc1nc(C)ns1.
What is the InChIKey of ethyl 3-amino-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate?
The InChIKey is AXKNSDLYCRCEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-3-17-11(16)8-5-4-6-9(13)10(8)18-12-14-7(2)15-19-12/h4-6H,3,13H2,1-2H3.
What are the key properties of ethyl 3-amino-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate?
ethyl 3-amino-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate has a molecular weight of 295.39 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate is sourced from PubChem (CID 112580244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).