4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid

C12H11N3O3S3 — CID 3273236

IUPAC4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCSc1nsc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C12H11N3O3S3/c1-19-11-14-12(21-15-11)20-6-9(16)13-8-4-2-7(3-5-8)10(17)18/h2-5H,6H2,1H3,(H,13,16)(H,17,18)
InChIKeyOPDDITMAIOGFTF-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.69
Rot. Bonds6

About 4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid

4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 3273236) has the molecular formula C12H11N3O3S3 and a molecular weight of 341.44 g/mol. Its IUPAC name is 4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID3273236
Molecular FormulaC12H11N3O3S3
Molecular Weight341.44 g/mol
Exact Mass341.00
IUPAC Name4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCSc1nsc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C12H11N3O3S3/c1-19-11-14-12(21-15-11)20-6-9(16)13-8-4-2-7(3-5-8)10(17)18/h2-5H,6H2,1H3,(H,13,16)(H,17,18)
InChIKeyOPDDITMAIOGFTF-UHFFFAOYSA-N
XLogP2.69
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid (CID 3273236) is 4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid is CSc1nsc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is OPDDITMAIOGFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S3/c1-19-11-14-12(21-15-11)20-6-9(16)13-8-4-2-7(3-5-8)10(17)18/h2-5H,6H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid?
4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 341.44 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 3273236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).