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

C13H11F2N3OS2 — CID 7797556

IUPAC1-(2,5-difluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESC=CCNc1nnc(SCC(=O)c2cc(F)ccc2F)s1
InChIInChI=1S/C13H11F2N3OS2/c1-2-5-16-12-17-18-13(21-12)20-7-11(19)9-6-8(14)3-4-10(9)15/h2-4,6H,1,5,7H2,(H,16,17)
InChIKeyYGLOMNSICXILIC-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.39
Rot. Bonds7

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

1-(2,5-difluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 7797556) has the molecular formula C13H11F2N3OS2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID7797556
Molecular FormulaC13H11F2N3OS2
Molecular Weight327.38 g/mol
Exact Mass327.03
IUPAC Name1-(2,5-difluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESC=CCNc1nnc(SCC(=O)c2cc(F)ccc2F)s1
InChIInChI=1S/C13H11F2N3OS2/c1-2-5-16-12-17-18-13(21-12)20-7-11(19)9-6-8(14)3-4-10(9)15/h2-4,6H,1,5,7H2,(H,16,17)
InChIKeyYGLOMNSICXILIC-UHFFFAOYSA-N
XLogP3.39
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-difluorophenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9220755
1-(4-ethoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7797236
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)ethanone
CID 8674116
N-[[4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]methyl]acetamide
CID 9487503
methyl 3-[2,5-dimethyl-3-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrrol-1-yl]propanoate
CID 7798431
N-(2,4-difluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51236039
4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 7798307
N-(3,4-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798112
N-(2,5-difluorophenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 51236767
N-(2,5-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798293
[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol
CID 110005154
N-[(4-fluorophenyl)methyl]-5-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33274944

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,5-difluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 7797556) is 1-(2,5-difluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-difluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-difluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is C=CCNc1nnc(SCC(=O)c2cc(F)ccc2F)s1.
What is the InChIKey of 1-(2,5-difluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is YGLOMNSICXILIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3OS2/c1-2-5-16-12-17-18-13(21-12)20-7-11(19)9-6-8(14)3-4-10(9)15/h2-4,6H,1,5,7H2,(H,16,17).
What are the key properties of 1-(2,5-difluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(2,5-difluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 327.38 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 7797556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).