2-(3-fluoro-4-methoxyphenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone

C14H15FN2O2S — CID 105086096

IUPAC2-(3-fluoro-4-methoxyphenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone
SMILESCOc1ccc(CC(=O)c2snnc2C(C)C)cc1F
InChIInChI=1S/C14H15FN2O2S/c1-8(2)13-14(20-17-16-13)11(18)7-9-4-5-12(19-3)10(15)6-9/h4-6,8H,7H2,1-3H3
InChIKeyDJMXJZLRKSKFRS-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.23
Rot. Bonds5

About 2-(3-fluoro-4-methoxyphenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone

2-(3-fluoro-4-methoxyphenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone (PubChem CID 105086096) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone
PubChem CID105086096
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name2-(3-fluoro-4-methoxyphenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone
SMILESCOc1ccc(CC(=O)c2snnc2C(C)C)cc1F
InChIInChI=1S/C14H15FN2O2S/c1-8(2)13-14(20-17-16-13)11(18)7-9-4-5-12(19-3)10(15)6-9/h4-6,8H,7H2,1-3H3
InChIKeyDJMXJZLRKSKFRS-UHFFFAOYSA-N
XLogP3.23
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(Propan-2-yl)phenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
CID 16015246
1,5-Bis(4-methoxyphenyl)-3-(4-methylthiadiazol-5-yl)pentane-1,5-dione
CID 141296498
(4-Fluorophenyl)-[5-(4-methoxyphenyl)-3-methyl-1,2-thiazol-4-yl]methanone
CID 121324138
[4-(Trifluoromethoxy)phenyl]methyl 4-methylthiadiazole-5-carboxylate
CID 141868432
[2-[4-(Difluoromethoxy)phenyl]-2-oxoethyl] 4-methylthiadiazole-5-carboxylate
CID 7576823
[2-(3-Fluoro-4-methoxyphenyl)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8536124
[4-(4-Fluorobenzoyl)phenyl] 4-ethylthiadiazole-5-carboxylate
CID 9192505
(3-Fluoro-4-methoxyphenyl){1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-3-yl}methanone
CID 56880745
5-(4-Fluoro-3-methoxyphenyl)thiadiazole-4-carbaldehyde
CID 83912336
5-(5-Fluoro-2-methoxyphenyl)thiadiazole-4-carbaldehyde
CID 83912337
5-(3-Fluoro-4-methoxyphenyl)thiadiazole-4-carbaldehyde
CID 83912338
(3-fluoro-4-methoxyphenyl)-[(3S)-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]piperidin-3-yl]methanone
CID 95561370

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone (CID 105086096) is 2-(3-fluoro-4-methoxyphenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone is COc1ccc(CC(=O)c2snnc2C(C)C)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone?
The InChIKey is DJMXJZLRKSKFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-8(2)13-14(20-17-16-13)11(18)7-9-4-5-12(19-3)10(15)6-9/h4-6,8H,7H2,1-3H3.
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone?
2-(3-fluoro-4-methoxyphenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone has a molecular weight of 294.35 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone is sourced from PubChem (CID 105086096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).