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

C12H9FN2OS2 — CID 129175102

IUPAC(E)-1-(4-fluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-en-1-one
SMILESCc1nnc(S/C=C/C(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C12H9FN2OS2/c1-8-14-15-12(18-8)17-7-6-11(16)9-2-4-10(13)5-3-9/h2-7H,1H3/b7-6+
InChIKeyBNAUNVDZVJBVNZ-VOTSOKGWSA-N
MW280.35 g/mol
LogP3.47
Rot. Bonds4

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

(E)-1-(4-fluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-en-1-one (PubChem CID 129175102) has the molecular formula C12H9FN2OS2 and a molecular weight of 280.35 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-fluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-en-1-one
PubChem CID129175102
Molecular FormulaC12H9FN2OS2
Molecular Weight280.35 g/mol
Exact Mass280.01
IUPAC Name(E)-1-(4-fluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-en-1-one
SMILESCc1nnc(S/C=C/C(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C12H9FN2OS2/c1-8-14-15-12(18-8)17-7-6-11(16)9-2-4-10(13)5-3-9/h2-7H,1H3/b7-6+
InChIKeyBNAUNVDZVJBVNZ-VOTSOKGWSA-N
XLogP3.47
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.47
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-fluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-fluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-en-1-one (CID 129175102) is (E)-1-(4-fluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-fluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-fluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-en-1-one is Cc1nnc(S/C=C/C(=O)c2ccc(F)cc2)s1.
What is the InChIKey of (E)-1-(4-fluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-en-1-one?
The InChIKey is BNAUNVDZVJBVNZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H9FN2OS2/c1-8-14-15-12(18-8)17-7-6-11(16)9-2-4-10(13)5-3-9/h2-7H,1H3/b7-6+.
What are the key properties of (E)-1-(4-fluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-en-1-one?
(E)-1-(4-fluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-en-1-one has a molecular weight of 280.35 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-en-1-one is sourced from PubChem (CID 129175102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).