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

C12H13N3O2S — CID 756524

IUPAC1-[5-(4-methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
SMILESCOc1ccc(Nc2nc(CC(C)=O)ns2)cc1
InChIInChI=1S/C12H13N3O2S/c1-8(16)7-11-14-12(18-15-11)13-9-3-5-10(17-2)6-4-9/h3-6H,7H2,1-2H3,(H,13,14,15)
InChIKeyYIHLTXYEKJGNAU-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.42
Rot. Bonds5

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

1-[5-(4-methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one (PubChem CID 756524) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-[5-(4-methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-(4-methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
PubChem CID756524
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name1-[5-(4-methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
SMILESCOc1ccc(Nc2nc(CC(C)=O)ns2)cc1
InChIInChI=1S/C12H13N3O2S/c1-8(16)7-11-14-12(18-15-11)13-9-3-5-10(17-2)6-4-9/h3-6H,7H2,1-2H3,(H,13,14,15)
InChIKeyYIHLTXYEKJGNAU-UHFFFAOYSA-N
XLogP2.42
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The IUPAC name of 1-[5-(4-methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one (CID 756524) is 1-[5-(4-methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[5-(4-methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[5-(4-methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one is COc1ccc(Nc2nc(CC(C)=O)ns2)cc1.
What is the InChIKey of 1-[5-(4-methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The InChIKey is YIHLTXYEKJGNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8(16)7-11-14-12(18-15-11)13-9-3-5-10(17-2)6-4-9/h3-6H,7H2,1-2H3,(H,13,14,15).
What are the key properties of 1-[5-(4-methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
1-[5-(4-methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one has a molecular weight of 263.32 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one is sourced from PubChem (CID 756524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).