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

C12H11N3O3S3 — CID 5078684

IUPAC3-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCSc1nsc(SCC(=O)Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C12H11N3O3S3/c1-19-11-14-12(21-15-11)20-6-9(16)13-8-4-2-3-7(5-8)10(17)18/h2-5H,6H2,1H3,(H,13,16)(H,17,18)
InChIKeyCZYDVRZAVPTBFT-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.69
Rot. Bonds6

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

3-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 5078684) has the molecular formula C12H11N3O3S3 and a molecular weight of 341.44 g/mol. Its IUPAC name is 3-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID5078684
Molecular FormulaC12H11N3O3S3
Molecular Weight341.44 g/mol
Exact Mass341.00
IUPAC Name3-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCSc1nsc(SCC(=O)Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C12H11N3O3S3/c1-19-11-14-12(21-15-11)20-6-9(16)13-8-4-2-3-7(5-8)10(17)18/h2-5H,6H2,1H3,(H,13,16)(H,17,18)
InChIKeyCZYDVRZAVPTBFT-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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid (CID 5078684) is 3-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid is CSc1nsc(SCC(=O)Nc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is CZYDVRZAVPTBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S3/c1-19-11-14-12(21-15-11)20-6-9(16)13-8-4-2-3-7(5-8)10(17)18/h2-5H,6H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 3-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid?
3-[[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 3-[[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 5078684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).