methyl 3-amino-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoate

C10H9N3O2S2 — CID 112580023

IUPACmethyl 3-amino-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoate
SMILESCOC(=O)c1cccc(N)c1Sc1nncs1
InChIInChI=1S/C10H9N3O2S2/c1-15-9(14)6-3-2-4-7(11)8(6)17-10-13-12-5-16-10/h2-5H,11H2,1H3
InChIKeyYUOMWDSSEGXXCR-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.06
Rot. Bonds3

About methyl 3-amino-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoate

methyl 3-amino-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoate (PubChem CID 112580023) has the molecular formula C10H9N3O2S2 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl 3-amino-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoate
PubChem CID112580023
Molecular FormulaC10H9N3O2S2
Molecular Weight267.33 g/mol
Exact Mass267.01
IUPAC Namemethyl 3-amino-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoate
SMILESCOC(=O)c1cccc(N)c1Sc1nncs1
InChIInChI=1S/C10H9N3O2S2/c1-15-9(14)6-3-2-4-7(11)8(6)17-10-13-12-5-16-10/h2-5H,11H2,1H3
InChIKeyYUOMWDSSEGXXCR-UHFFFAOYSA-N
XLogP2.06
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-amino-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate
CID 112579969
methyl 3-amino-2-(3,4-dichlorophenyl)sulfanylbenzoate
CID 115935997
methyl 3-amino-2-(1,3-benzoxazol-2-ylsulfanyl)benzoate
CID 115935922
methyl 3-amino-2-benzylsulfanylbenzoate
CID 15430886
ethyl 3-amino-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoate
CID 112580244
methyl 3-amino-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)benzoate
CID 115935930
methyl 3-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 115935974
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
methyl 3-amino-2-(oxetan-3-ylsulfanyl)benzoate
CID 112580220
2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
CID 22915547
methyl 3-amino-2-(2,3-dihydroxypropylsulfanyl)benzoate
CID 112580224
ethyl 3-amino-2-thiophen-2-ylsulfanylbenzoate
CID 112579955

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoate?
The IUPAC name of methyl 3-amino-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoate (CID 112580023) is methyl 3-amino-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoate.
What is the SMILES notation for methyl 3-amino-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoate?
The canonical SMILES for methyl 3-amino-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoate is COC(=O)c1cccc(N)c1Sc1nncs1.
What is the InChIKey of methyl 3-amino-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoate?
The InChIKey is YUOMWDSSEGXXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S2/c1-15-9(14)6-3-2-4-7(11)8(6)17-10-13-12-5-16-10/h2-5H,11H2,1H3.
What are the key properties of methyl 3-amino-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoate?
methyl 3-amino-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoate has a molecular weight of 267.33 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoate is sourced from PubChem (CID 112580023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).