1-(4-ethoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C15H17N3O2S2 — CID 7797236

IUPAC1-(4-ethoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESC=CCNc1nnc(SCC(=O)c2ccc(OCC)cc2)s1
InChIInChI=1S/C15H17N3O2S2/c1-3-9-16-14-17-18-15(22-14)21-10-13(19)11-5-7-12(8-6-11)20-4-2/h3,5-8H,1,4,9-10H2,2H3,(H,16,17)
InChIKeyPBDHHGQBKBWCLG-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.51
Rot. Bonds9

About 1-(4-ethoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(4-ethoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 7797236) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID7797236
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name1-(4-ethoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESC=CCNc1nnc(SCC(=O)c2ccc(OCC)cc2)s1
InChIInChI=1S/C15H17N3O2S2/c1-3-9-16-14-17-18-15(22-14)21-10-13(19)11-5-7-12(8-6-11)20-4-2/h3,5-8H,1,4,9-10H2,2H3,(H,16,17)
InChIKeyPBDHHGQBKBWCLG-UHFFFAOYSA-N
XLogP3.51
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]methyl]acetamide
CID 9487503
1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4805146
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 8674753
1-(4-ethoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 51889233
4-methoxy-N-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide
CID 16517802
4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 7798307
N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 12508301
1-(2,5-difluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7797556
5-[2-(4-bromophenoxy)ethylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7797450
5-(2-phenoxyethylsulfanyl)-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7797226
4-ethoxy-N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3643793
4-ethoxy-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4135306

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-ethoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 7797236) is 1-(4-ethoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is C=CCNc1nnc(SCC(=O)c2ccc(OCC)cc2)s1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is PBDHHGQBKBWCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c1-3-9-16-14-17-18-15(22-14)21-10-13(19)11-5-7-12(8-6-11)20-4-2/h3,5-8H,1,4,9-10H2,2H3,(H,16,17).
What are the key properties of 1-(4-ethoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(4-ethoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 335.45 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 7797236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).