1-(2,5-dimethoxyphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C20H21N3O3S2 — CID 5135411

IUPAC1-(2,5-dimethoxyphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(OC)c(C(=O)CSc2nnc(Nc3cccc(C)c3C)s2)c1
InChIInChI=1S/C20H21N3O3S2/c1-12-6-5-7-16(13(12)2)21-19-22-23-20(28-19)27-11-17(24)15-10-14(25-3)8-9-18(15)26-4/h5-10H,11H2,1-4H3,(H,21,22)
InChIKeyQDLUJRQQYFCMMZ-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.89
Rot. Bonds8

About 1-(2,5-dimethoxyphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(2,5-dimethoxyphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 5135411) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID5135411
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(OC)c(C(=O)CSc2nnc(Nc3cccc(C)c3C)s2)c1
InChIInChI=1S/C20H21N3O3S2/c1-12-6-5-7-16(13(12)2)21-19-22-23-20(28-19)27-11-17(24)15-10-14(25-3)8-9-18(15)26-4/h5-10H,11H2,1-4H3,(H,21,22)
InChIKeyQDLUJRQQYFCMMZ-UHFFFAOYSA-N
XLogP4.89
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2,4-dimethoxyphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2113787
N-(2,5-dimethoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754038
N-(2,3-dimethylphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 16578352
N-[(2,3-dimethylphenyl)carbamoyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24520942
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 2128697
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7376775
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
CID 4644584
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7257922
1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one
CID 2559461
1-(2,5-difluorophenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9220755
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 2699822
N-(tert-butylcarbamoyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2652371

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 5135411) is 1-(2,5-dimethoxyphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is COc1ccc(OC)c(C(=O)CSc2nnc(Nc3cccc(C)c3C)s2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is QDLUJRQQYFCMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-12-6-5-7-16(13(12)2)21-19-22-23-20(28-19)27-11-17(24)15-10-14(25-3)8-9-18(15)26-4/h5-10H,11H2,1-4H3,(H,21,22).
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(2,5-dimethoxyphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 415.54 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 5135411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).