methyl 2-[[5-[2-(2-methoxyphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C15H17N3O5S2 — CID 133210507

IUPACmethyl 2-[[5-[2-(2-methoxyphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(NC(=O)C(C)Oc2ccccc2OC)s1
InChIInChI=1S/C15H17N3O5S2/c1-9(23-11-7-5-4-6-10(11)21-2)13(20)16-14-17-18-15(25-14)24-8-12(19)22-3/h4-7,9H,8H2,1-3H3,(H,16,17,20)
InChIKeyVUDXVYWYIXLFMS-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.22
Rot. Bonds8

About methyl 2-[[5-[2-(2-methoxyphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[2-(2-methoxyphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 133210507) has the molecular formula C15H17N3O5S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is methyl 2-[[5-[2-(2-methoxyphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[2-(2-methoxyphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID133210507
Molecular FormulaC15H17N3O5S2
Molecular Weight383.45 g/mol
Exact Mass383.06
IUPAC Namemethyl 2-[[5-[2-(2-methoxyphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(NC(=O)C(C)Oc2ccccc2OC)s1
InChIInChI=1S/C15H17N3O5S2/c1-9(23-11-7-5-4-6-10(11)21-2)13(20)16-14-17-18-15(25-14)24-8-12(19)22-3/h4-7,9H,8H2,1-3H3,(H,16,17,20)
InChIKeyVUDXVYWYIXLFMS-UHFFFAOYSA-N
XLogP2.22
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze methyl 2-[[5-[2-(2-methoxyphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

methyl 2-[[5-[2-(2,3-dimethylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133201573
methyl 2-[[5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100592289
methyl 2-[[5-[2-(2,5-dimethylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133161826
methyl 2-[[5-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100539340
methyl 2-[[5-[[(2S)-2-phenylsulfanylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100591935
2-(2-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 3323136
2-(2-propan-2-ylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133187134
2-(2-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 18864522
methyl 2-[[5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133210937
methyl 2-[[5-[2-(N-methylsulfonylanilino)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133251920
ethyl 2-[[5-[[(2R)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 39880735
methyl 2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 41017055

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[2-(2-methoxyphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[2-(2-methoxyphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 133210507) is methyl 2-[[5-[2-(2-methoxyphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[2-(2-methoxyphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[2-(2-methoxyphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(NC(=O)C(C)Oc2ccccc2OC)s1.
What is the InChIKey of methyl 2-[[5-[2-(2-methoxyphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is VUDXVYWYIXLFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S2/c1-9(23-11-7-5-4-6-10(11)21-2)13(20)16-14-17-18-15(25-14)24-8-12(19)22-3/h4-7,9H,8H2,1-3H3,(H,16,17,20).
What are the key properties of methyl 2-[[5-[2-(2-methoxyphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[2-(2-methoxyphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 383.45 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[2-(2-methoxyphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 133210507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).