(E)-1-(4-methylphenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one

C13H9F3N2OS2 — CID 134185463

IUPAC(E)-1-(4-methylphenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/Sc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C13H9F3N2OS2/c1-8-2-4-9(5-3-8)10(19)6-7-20-12-18-17-11(21-12)13(14,15)16/h2-7H,1H3/b7-6+
InChIKeyWDWBKQAJEDZTQA-VOTSOKGWSA-N
MW330.36 g/mol
LogP4.35
Rot. Bonds4

About (E)-1-(4-methylphenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one

(E)-1-(4-methylphenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one (PubChem CID 134185463) has the molecular formula C13H9F3N2OS2 and a molecular weight of 330.36 g/mol. Its IUPAC name is (E)-1-(4-methylphenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylphenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one
PubChem CID134185463
Molecular FormulaC13H9F3N2OS2
Molecular Weight330.36 g/mol
Exact Mass330.01
IUPAC Name(E)-1-(4-methylphenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/Sc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C13H9F3N2OS2/c1-8-2-4-9(5-3-8)10(19)6-7-20-12-18-17-11(21-12)13(14,15)16/h2-7H,1H3/b7-6+
InChIKeyWDWBKQAJEDZTQA-VOTSOKGWSA-N
XLogP4.35
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-Methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 723650
2-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 590147
1-(4-Isopropylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethanone
CID 2224324
1-(2,5-Dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethanone
CID 1289618
1-(4-Fluorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 723651
1-(4-Methylphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone
CID 851794
1-(4-Fluorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]ethanone
CID 90666512
2-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfinyl]-1-[4-(trifluoromethyl)phenyl]ethanone
CID 90666515
1-(2,4-Dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 798169
2-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 722458
2-((5-((4-F-Benzyl)thio)-1,3,4-thiadiazol-2-YL)thio)-1-(4-fluorophenyl)ethanone
CID 1272991
Cambridge id 6282712
CID 817672

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylphenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylphenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one (CID 134185463) is (E)-1-(4-methylphenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylphenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylphenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one is Cc1ccc(C(=O)/C=C/Sc2nnc(C(F)(F)F)s2)cc1.
What is the InChIKey of (E)-1-(4-methylphenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one?
The InChIKey is WDWBKQAJEDZTQA-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H9F3N2OS2/c1-8-2-4-9(5-3-8)10(19)6-7-20-12-18-17-11(21-12)13(14,15)16/h2-7H,1H3/b7-6+.
What are the key properties of (E)-1-(4-methylphenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one?
(E)-1-(4-methylphenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one has a molecular weight of 330.36 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylphenyl)-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]prop-2-en-1-one is sourced from PubChem (CID 134185463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).