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

C12H13N3O2S2 — CID 2559461

IUPAC1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one
SMILESCOc1cccc(Nc2nnc(SCC(C)=O)s2)c1
InChIInChI=1S/C12H13N3O2S2/c1-8(16)7-18-12-15-14-11(19-12)13-9-4-3-5-10(6-9)17-2/h3-6H,7H2,1-2H3,(H,13,14)
InChIKeyOWYQBFJOQIGGNZ-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.97
Rot. Bonds6

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

1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one (PubChem CID 2559461) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one
PubChem CID2559461
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Name1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one
SMILESCOc1cccc(Nc2nnc(SCC(C)=O)s2)c1
InChIInChI=1S/C12H13N3O2S2/c1-8(16)7-18-12-15-14-11(19-12)13-9-4-3-5-10(6-9)17-2/h3-6H,7H2,1-2H3,(H,13,14)
InChIKeyOWYQBFJOQIGGNZ-UHFFFAOYSA-N
XLogP2.97
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7257922
propan-2-yl 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7274771
1-(4-tert-butylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7274753
N-[(2R)-butan-2-yl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2559260
N-(4-bromophenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16518890
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
N-(2,5-dimethylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7258965
N-[(2-fluorophenyl)methyl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8970026
N-(2,4-dichlorophenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16518912
N-(3-fluoro-4-methylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8967891
2-[[2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 2559237

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one (CID 2559461) is 1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one is COc1cccc(Nc2nnc(SCC(C)=O)s2)c1.
What is the InChIKey of 1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one?
The InChIKey is OWYQBFJOQIGGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-8(16)7-18-12-15-14-11(19-12)13-9-4-3-5-10(6-9)17-2/h3-6H,7H2,1-2H3,(H,13,14).
What are the key properties of 1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one?
1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one has a molecular weight of 295.39 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 2559461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).