[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate

C14H13FN2O4S — CID 8536124

IUPAC[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
SMILESCCc1nnsc1C(=O)OCC(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C14H13FN2O4S/c1-3-10-13(22-17-16-10)14(19)21-7-11(18)8-4-5-12(20-2)9(15)6-8/h4-6H,3,7H2,1-2H3
InChIKeyJVJYIKYTAZDCPN-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.29
Rot. Bonds6

About [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate (PubChem CID 8536124) has the molecular formula C14H13FN2O4S and a molecular weight of 324.33 g/mol. Its IUPAC name is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
PubChem CID8536124
Molecular FormulaC14H13FN2O4S
Molecular Weight324.33 g/mol
Exact Mass324.06
IUPAC Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
SMILESCCc1nnsc1C(=O)OCC(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C14H13FN2O4S/c1-3-10-13(22-17-16-10)14(19)21-7-11(18)8-4-5-12(20-2)9(15)6-8/h4-6H,3,7H2,1-2H3
InChIKeyJVJYIKYTAZDCPN-UHFFFAOYSA-N
XLogP2.29
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-Methylthiadiazol-5-yl)methyl 2-(3-methoxyphenyl)acetate
CID 121580235
[4-(Trifluoromethoxy)phenyl]methyl 4-methylthiadiazole-5-carboxylate
CID 141868432
[2-[4-(Difluoromethoxy)phenyl]-2-oxoethyl] 4-methylthiadiazole-5-carboxylate
CID 7576823
[4-(4-Fluorobenzoyl)phenyl] 4-ethylthiadiazole-5-carboxylate
CID 9192505
(2-Fluorophenyl)methyl 4-(4-methoxyphenyl)thiadiazole-5-carboxylate
CID 100319250
(4-Fluorophenyl)methyl 4-(4-methoxyphenyl)thiadiazole-5-carboxylate
CID 100319262
(4-Ethylthiadiazol-5-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 103397233
(2-Fluoro-4-methoxyphenyl)-(4-methylthiadiazol-5-yl)methanone
CID 103397252
(4-Tert-butylthiadiazol-5-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 103397286
2-(3-Fluoro-4-methoxyphenyl)-1-(4-propylthiadiazol-5-yl)ethanone
CID 105085996
2-(3-Fluoro-4-methoxyphenyl)-1-(4-methylthiadiazol-5-yl)ethanone
CID 105086010
1-(4-Tert-butylthiadiazol-5-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 105086014

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
The IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate (CID 8536124) is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate.
What is the SMILES notation for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
The canonical SMILES for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate is CCc1nnsc1C(=O)OCC(=O)c1ccc(OC)c(F)c1.
What is the InChIKey of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
The InChIKey is JVJYIKYTAZDCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4S/c1-3-10-13(22-17-16-10)14(19)21-7-11(18)8-4-5-12(20-2)9(15)6-8/h4-6H,3,7H2,1-2H3.
What are the key properties of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate?
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate has a molecular weight of 324.33 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate is sourced from PubChem (CID 8536124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).