propan-2-yl 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C14H17N3O3S2 — CID 7274771

IUPACpropan-2-yl 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOc1cccc(Nc2nnc(SCC(=O)OC(C)C)s2)c1
InChIInChI=1S/C14H17N3O3S2/c1-9(2)20-12(18)8-21-14-17-16-13(22-14)15-10-5-4-6-11(7-10)19-3/h4-7,9H,8H2,1-3H3,(H,15,16)
InChIKeyWPLJYNGUDGIMMD-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.33
Rot. Bonds7

About propan-2-yl 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

propan-2-yl 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 7274771) has the molecular formula C14H17N3O3S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is propan-2-yl 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID7274771
Molecular FormulaC14H17N3O3S2
Molecular Weight339.44 g/mol
Exact Mass339.07
IUPAC Namepropan-2-yl 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOc1cccc(Nc2nnc(SCC(=O)OC(C)C)s2)c1
InChIInChI=1S/C14H17N3O3S2/c1-9(2)20-12(18)8-21-14-17-16-13(22-14)15-10-5-4-6-11(7-10)19-3/h4-7,9H,8H2,1-3H3,(H,15,16)
InChIKeyWPLJYNGUDGIMMD-UHFFFAOYSA-N
XLogP3.33
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one
CID 2559461
N-[(2R)-butan-2-yl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2559260
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7257922
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 41433052
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16518911
1-(4-tert-butylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7274753
N-(4-bromophenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16518890
N-(3-methoxyphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501806
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 98283730
N-(2,5-dimethylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7258965
(2R)-1-(4-ethoxyphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7274817
N-[(2-fluorophenyl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8970026

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 7274771) is propan-2-yl 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COc1cccc(Nc2nnc(SCC(=O)OC(C)C)s2)c1.
What is the InChIKey of propan-2-yl 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is WPLJYNGUDGIMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S2/c1-9(2)20-12(18)8-21-14-17-16-13(22-14)15-10-5-4-6-11(7-10)19-3/h4-7,9H,8H2,1-3H3,(H,15,16).
What are the key properties of propan-2-yl 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
propan-2-yl 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 339.44 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 7274771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).