1-(2,4-dihydroxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C18H17N3O4S2 — CID 2078966

IUPAC1-(2,4-dihydroxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCCOc1ccccc1Nc1nnc(SCC(=O)c2ccc(O)cc2O)s1
InChIInChI=1S/C18H17N3O4S2/c1-2-25-16-6-4-3-5-13(16)19-17-20-21-18(27-17)26-10-15(24)12-8-7-11(22)9-14(12)23/h3-9,22-23H,2,10H2,1H3,(H,19,20)
InChIKeyFZFZKKDPXZCOSW-UHFFFAOYSA-N
MW403.49 g/mol
LogP4.07
Rot. Bonds8

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

1-(2,4-dihydroxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 2078966) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 1-(2,4-dihydroxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,4-dihydroxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID2078966
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC Name1-(2,4-dihydroxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCCOc1ccccc1Nc1nnc(SCC(=O)c2ccc(O)cc2O)s1
InChIInChI=1S/C18H17N3O4S2/c1-2-25-16-6-4-3-5-13(16)19-17-20-21-18(27-17)26-10-15(24)12-8-7-11(22)9-14(12)23/h3-9,22-23H,2,10H2,1H3,(H,19,20)
InChIKeyFZFZKKDPXZCOSW-UHFFFAOYSA-N
XLogP4.07
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2402342
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4556698
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4655885
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 29154805
1-(2,4-dimethoxyphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2113787
N-butyl-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2589197
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2589299
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2679935
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 51313489
1-(2,5-difluorophenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9220755
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 2633205
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 37135406

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,4-dihydroxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 2078966) is 1-(2,4-dihydroxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,4-dihydroxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,4-dihydroxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is CCOc1ccccc1Nc1nnc(SCC(=O)c2ccc(O)cc2O)s1.
What is the InChIKey of 1-(2,4-dihydroxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is FZFZKKDPXZCOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-2-25-16-6-4-3-5-13(16)19-17-20-21-18(27-17)26-10-15(24)12-8-7-11(22)9-14(12)23/h3-9,22-23H,2,10H2,1H3,(H,19,20).
What are the key properties of 1-(2,4-dihydroxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(2,4-dihydroxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 403.49 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxyphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 2078966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).