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

C12H12N4O3S2 — CID 2875880

IUPACmethyl 4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(N)s2)cc1
InChIInChI=1S/C12H12N4O3S2/c1-19-10(18)7-2-4-8(5-3-7)14-9(17)6-20-12-16-15-11(13)21-12/h2-5H,6H2,1H3,(H2,13,15)(H,14,17)
InChIKeyQYPJEWFRLGRDSD-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.64
Rot. Bonds5

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

methyl 4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 2875880) has the molecular formula C12H12N4O3S2 and a molecular weight of 324.39 g/mol. Its IUPAC name is methyl 4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID2875880
Molecular FormulaC12H12N4O3S2
Molecular Weight324.39 g/mol
Exact Mass324.04
IUPAC Namemethyl 4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(N)s2)cc1
InChIInChI=1S/C12H12N4O3S2/c1-19-10(18)7-2-4-8(5-3-7)14-9(17)6-20-12-16-15-11(13)21-12/h2-5H,6H2,1H3,(H2,13,15)(H,14,17)
InChIKeyQYPJEWFRLGRDSD-UHFFFAOYSA-N
XLogP1.64
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate (CID 2875880) is methyl 4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nnc(N)s2)cc1.
What is the InChIKey of methyl 4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is QYPJEWFRLGRDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S2/c1-19-10(18)7-2-4-8(5-3-7)14-9(17)6-20-12-16-15-11(13)21-12/h2-5H,6H2,1H3,(H2,13,15)(H,14,17).
What are the key properties of methyl 4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 324.39 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2875880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).