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

C13H14N4O3S2 — CID 7999811

IUPACmethyl 2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CSc1nnc(Nc2ccccc2)s1
InChIInChI=1S/C13H14N4O3S2/c1-20-11(19)7-14-10(18)8-21-13-17-16-12(22-13)15-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,14,18)(H,15,16)
InChIKeyKYYNAWMBHONSJR-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.66
Rot. Bonds7

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

methyl 2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate (PubChem CID 7999811) has the molecular formula C13H14N4O3S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl 2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate
PubChem CID7999811
Molecular FormulaC13H14N4O3S2
Molecular Weight338.41 g/mol
Exact Mass338.05
IUPAC Namemethyl 2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CSc1nnc(Nc2ccccc2)s1
InChIInChI=1S/C13H14N4O3S2/c1-20-11(19)7-14-10(18)8-21-13-17-16-12(22-13)15-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,14,18)(H,15,16)
InChIKeyKYYNAWMBHONSJR-UHFFFAOYSA-N
XLogP1.66
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate with MolForge

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Related Compounds

2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 8848906
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 2646531
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 2644921
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(cyclohexylmethyl)acetamide
CID 2107152
methyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589094
methyl (2S,3R)-2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8848874
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 2487356
methyl 2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 41017055
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 7999992
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 2611727
N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 55525163
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 2708769

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate (CID 7999811) is methyl 2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate is COC(=O)CNC(=O)CSc1nnc(Nc2ccccc2)s1.
What is the InChIKey of methyl 2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate?
The InChIKey is KYYNAWMBHONSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S2/c1-20-11(19)7-14-10(18)8-21-13-17-16-12(22-13)15-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,14,18)(H,15,16).
What are the key properties of methyl 2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate?
methyl 2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate has a molecular weight of 338.41 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 7999811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).