1-(4-tert-butylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C21H23N3O2S2 — CID 7274753

IUPAC1-(4-tert-butylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1cccc(Nc2nnc(SCC(=O)c3ccc(C(C)(C)C)cc3)s2)c1
InChIInChI=1S/C21H23N3O2S2/c1-21(2,3)15-10-8-14(9-11-15)18(25)13-27-20-24-23-19(28-20)22-16-6-5-7-17(12-16)26-4/h5-12H,13H2,1-4H3,(H,22,23)
InChIKeyOTARSVNFMCUCBV-UHFFFAOYSA-N
MW413.57 g/mol
LogP5.56
Rot. Bonds7

About 1-(4-tert-butylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(4-tert-butylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 7274753) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID7274753
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name1-(4-tert-butylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1cccc(Nc2nnc(SCC(=O)c3ccc(C(C)(C)C)cc3)s2)c1
InChIInChI=1S/C21H23N3O2S2/c1-21(2,3)15-10-8-14(9-11-15)18(25)13-27-20-24-23-19(28-20)22-16-6-5-7-17(12-16)26-4/h5-12H,13H2,1-4H3,(H,22,23)
InChIKeyOTARSVNFMCUCBV-UHFFFAOYSA-N
XLogP5.56
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7257922
1-(4-tert-butylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7863050
1-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one
CID 2559461
propan-2-yl 2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7274771
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39599961
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7376775
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
1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4805146
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4823471

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 7274753) is 1-(4-tert-butylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is COc1cccc(Nc2nnc(SCC(=O)c3ccc(C(C)(C)C)cc3)s2)c1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is OTARSVNFMCUCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-21(2,3)15-10-8-14(9-11-15)18(25)13-27-20-24-23-19(28-20)22-16-6-5-7-17(12-16)26-4/h5-12H,13H2,1-4H3,(H,22,23).
What are the key properties of 1-(4-tert-butylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(4-tert-butylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 413.57 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 7274753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).