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

C15H19N3O3S2 — CID 7857462

IUPACtert-butyl 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOc1ccccc1Nc1nnc(SCC(=O)OC(C)(C)C)s1
InChIInChI=1S/C15H19N3O3S2/c1-15(2,3)21-12(19)9-22-14-18-17-13(23-14)16-10-7-5-6-8-11(10)20-4/h5-8H,9H2,1-4H3,(H,16,17)
InChIKeyGPRMVZXHOUHHOP-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.72
Rot. Bonds6

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

tert-butyl 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 7857462) has the molecular formula C15H19N3O3S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is tert-butyl 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID7857462
Molecular FormulaC15H19N3O3S2
Molecular Weight353.47 g/mol
Exact Mass353.09
IUPAC Nametert-butyl 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOc1ccccc1Nc1nnc(SCC(=O)OC(C)(C)C)s1
InChIInChI=1S/C15H19N3O3S2/c1-15(2,3)21-12(19)9-22-14-18-17-13(23-14)16-10-7-5-6-8-11(10)20-4/h5-8H,9H2,1-4H3,(H,16,17)
InChIKeyGPRMVZXHOUHHOP-UHFFFAOYSA-N
XLogP3.72
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 9220751
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 2611727
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7376775
tert-butyl 2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7846293
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2611708
1-(2,4-dimethoxyphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2113787
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2611682
1-(2,5-difluorophenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9220755
N-cycloheptyl-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4809666
N-(3,4-dimethylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9220853
methyl 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2083644
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 18777499

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of tert-butyl 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 7857462) is tert-butyl 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COc1ccccc1Nc1nnc(SCC(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is GPRMVZXHOUHHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S2/c1-15(2,3)21-12(19)9-22-14-18-17-13(23-14)16-10-7-5-6-8-11(10)20-4/h5-8H,9H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
tert-butyl 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 353.47 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 7857462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).