2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone

C12H11N3O2S2 — CID 33497453

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
SMILESNc1nnc(SCC(=O)c2ccc3c(c2)CCO3)s1
InChIInChI=1S/C12H11N3O2S2/c13-11-14-15-12(19-11)18-6-9(16)7-1-2-10-8(5-7)3-4-17-10/h1-2,5H,3-4,6H2,(H2,13,14)
InChIKeyPVPJGUVJPRLZLA-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.03
Rot. Bonds4

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone (PubChem CID 33497453) has the molecular formula C12H11N3O2S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
PubChem CID33497453
Molecular FormulaC12H11N3O2S2
Molecular Weight293.37 g/mol
Exact Mass293.03
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
SMILESNc1nnc(SCC(=O)c2ccc3c(c2)CCO3)s1
InChIInChI=1S/C12H11N3O2S2/c13-11-14-15-12(19-11)18-6-9(16)7-1-2-10-8(5-7)3-4-17-10/h1-2,5H,3-4,6H2,(H2,13,14)
InChIKeyPVPJGUVJPRLZLA-UHFFFAOYSA-N
XLogP2.03
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone with MolForge

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 26028027
1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyridin-2-ylsulfanylethanone
CID 71898130
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-tert-butylphenyl)ethanone
CID 7760132
ethyl 2-[[5-(2,3-dihydro-1-benzofuran-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 39119724
3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanal
CID 116821577
3-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzonitrile
CID 42805382
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methoxyphenyl)sulfanylethanone
CID 60593538
1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 30835308
1-(1,3-benzodioxol-5-yl)-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 63737830
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4809791
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate
CID 70925454

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone (CID 33497453) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone is Nc1nnc(SCC(=O)c2ccc3c(c2)CCO3)s1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone?
The InChIKey is PVPJGUVJPRLZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S2/c13-11-14-15-12(19-11)18-6-9(16)7-1-2-10-8(5-7)3-4-17-10/h1-2,5H,3-4,6H2,(H2,13,14).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone has a molecular weight of 293.37 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone is sourced from PubChem (CID 33497453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).