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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Related Compounds

1-{5-[(3,4-Dimethoxyphenyl)amino]-1,2,4-thiadiazol-3-yl}propan-2-one
CID 647717
1-[5-(2,3-Dihydro-benzo[1,4]dioxin-6-ylamino)-[1,2,4]thiadiazol-3-yl]-propan-2-one
CID 656109
1-[5-(3-Methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-one
CID 4694173
1-(4-Methoxy-phenyl)-3-(3-phenyl-[1,2,4]thiadiazol-5-yl)-urea
CID 10758495
3-N,5-N-bis(4-ethoxyphenyl)-1,2,4-thiadiazole-3,5-diamine
CID 32147203
1-[5-(4-Methoxyphenylamino)-1,2,4-thiadiazol-3-yl]-propan-2-ol
CID 145989894
1-{4-Amino-2-[(4-methoxyphenyl)amino]-1,3-thiazol-5-yl}ethanone
CID 5297179
3-(4-fluorophenyl)-N-(4-methoxyphenyl)-1,2,4-thiadiazol-5-amine
CID 163323037
2-(4-Methoxyphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
CID 509135
(2R)-1-[5-(4-methoxyanilino)-1,2,4-thiadiazol-3-yl]propan-2-ol
CID 139041196
3-(3-methoxyphenyl)-N-phenyl-1,2,4-thiadiazol-5-amine
CID 163323031
N-(4-methoxyphenyl)-3-phenyl-1,2,4-thiadiazol-5-amine
CID 176436842

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).