1-(2-fluoro-6-methoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one

C12H9FN2O2S — CID 71998296

IUPAC1-(2-fluoro-6-methoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
SMILESCOc1cccc(F)c1C(=O)C=Cc1csnn1
InChIInChI=1S/C12H9FN2O2S/c1-17-11-4-2-3-9(13)12(11)10(16)6-5-8-7-18-15-14-8/h2-7H,1H3
InChIKeyQBWIXFAPNCFRBZ-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.58
Rot. Bonds4

About 1-(2-fluoro-6-methoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one

1-(2-fluoro-6-methoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one (PubChem CID 71998296) has the molecular formula C12H9FN2O2S and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-(2-fluoro-6-methoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-fluoro-6-methoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
PubChem CID71998296
Molecular FormulaC12H9FN2O2S
Molecular Weight264.28 g/mol
Exact Mass264.04
IUPAC Name1-(2-fluoro-6-methoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one
SMILESCOc1cccc(F)c1C(=O)C=Cc1csnn1
InChIInChI=1S/C12H9FN2O2S/c1-17-11-4-2-3-9(13)12(11)10(16)6-5-8-7-18-15-14-8/h2-7H,1H3
InChIKeyQBWIXFAPNCFRBZ-UHFFFAOYSA-N
XLogP2.58
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.58
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 1-(2-fluoro-6-methoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(2-fluoro-6-methoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one (CID 71998296) is 1-(2-fluoro-6-methoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-fluoro-6-methoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2-fluoro-6-methoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one is COc1cccc(F)c1C(=O)C=Cc1csnn1.
What is the InChIKey of 1-(2-fluoro-6-methoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
The InChIKey is QBWIXFAPNCFRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2S/c1-17-11-4-2-3-9(13)12(11)10(16)6-5-8-7-18-15-14-8/h2-7H,1H3.
What are the key properties of 1-(2-fluoro-6-methoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one?
1-(2-fluoro-6-methoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one has a molecular weight of 264.28 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-6-methoxyphenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 71998296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).