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

C12H13N3O2S — CID 4694173

IUPAC1-[5-(3-methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
SMILESCOc1cccc(Nc2nc(CC(C)=O)ns2)c1
InChIInChI=1S/C12H13N3O2S/c1-8(16)6-11-14-12(18-15-11)13-9-4-3-5-10(7-9)17-2/h3-5,7H,6H2,1-2H3,(H,13,14,15)
InChIKeyKGASTCQGALNMSE-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.42
Rot. Bonds5

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

1-[5-(3-methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one (PubChem CID 4694173) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-[5-(3-methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-(3-methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
PubChem CID4694173
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name1-[5-(3-methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
SMILESCOc1cccc(Nc2nc(CC(C)=O)ns2)c1
InChIInChI=1S/C12H13N3O2S/c1-8(16)6-11-14-12(18-15-11)13-9-4-3-5-10(7-9)17-2/h3-5,7H,6H2,1-2H3,(H,13,14,15)
InChIKeyKGASTCQGALNMSE-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-(3-methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The IUPAC name of 1-[5-(3-methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one (CID 4694173) is 1-[5-(3-methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[5-(3-methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[5-(3-methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one is COc1cccc(Nc2nc(CC(C)=O)ns2)c1.
What is the InChIKey of 1-[5-(3-methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The InChIKey is KGASTCQGALNMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8(16)6-11-14-12(18-15-11)13-9-4-3-5-10(7-9)17-2/h3-5,7H,6H2,1-2H3,(H,13,14,15).
What are the key properties of 1-[5-(3-methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one?
1-[5-(3-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-(3-methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one is sourced from PubChem (CID 4694173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).