[4-(4-fluorobenzoyl)phenyl] 4-ethylthiadiazole-5-carboxylate

C18H13FN2O3S — CID 9192505

IUPAC[4-(4-fluorobenzoyl)phenyl] 4-ethylthiadiazole-5-carboxylate
SMILESCCc1nnsc1C(=O)Oc1ccc(C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H13FN2O3S/c1-2-15-17(25-21-20-15)18(23)24-14-9-5-12(6-10-14)16(22)11-3-7-13(19)8-4-11/h3-10H,2H2,1H3
InChIKeyYSHWSGSMLQGJAB-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.69
Rot. Bonds5

About [4-(4-fluorobenzoyl)phenyl] 4-ethylthiadiazole-5-carboxylate

[4-(4-fluorobenzoyl)phenyl] 4-ethylthiadiazole-5-carboxylate (PubChem CID 9192505) has the molecular formula C18H13FN2O3S and a molecular weight of 356.38 g/mol. Its IUPAC name is [4-(4-fluorobenzoyl)phenyl] 4-ethylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name[4-(4-fluorobenzoyl)phenyl] 4-ethylthiadiazole-5-carboxylate
PubChem CID9192505
Molecular FormulaC18H13FN2O3S
Molecular Weight356.38 g/mol
Exact Mass356.06
IUPAC Name[4-(4-fluorobenzoyl)phenyl] 4-ethylthiadiazole-5-carboxylate
SMILESCCc1nnsc1C(=O)Oc1ccc(C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H13FN2O3S/c1-2-15-17(25-21-20-15)18(23)24-14-9-5-12(6-10-14)16(22)11-3-7-13(19)8-4-11/h3-10H,2H2,1H3
InChIKeyYSHWSGSMLQGJAB-UHFFFAOYSA-N
XLogP3.69
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Cyanophenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
CID 16015216
3-Methylphenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
CID 16015218
2-Methylphenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
CID 16015220
3,4-Dimethylphenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
CID 16015224
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
3-(Trifluoromethyl)phenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
CID 1487331
[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-[(5-Chlorothiadiazol-4-yl)methoxy]phenyl]-(4-fluorophenyl)methanone
CID 51110491
(2-Fluorophenyl)methyl 4-(4-methoxyphenyl)thiadiazole-5-carboxylate
CID 100319250
(4-Fluorophenyl)methyl 4-(4-methoxyphenyl)thiadiazole-5-carboxylate
CID 100319262

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorobenzoyl)phenyl] 4-ethylthiadiazole-5-carboxylate?
The IUPAC name of [4-(4-fluorobenzoyl)phenyl] 4-ethylthiadiazole-5-carboxylate (CID 9192505) is [4-(4-fluorobenzoyl)phenyl] 4-ethylthiadiazole-5-carboxylate.
What is the SMILES notation for [4-(4-fluorobenzoyl)phenyl] 4-ethylthiadiazole-5-carboxylate?
The canonical SMILES for [4-(4-fluorobenzoyl)phenyl] 4-ethylthiadiazole-5-carboxylate is CCc1nnsc1C(=O)Oc1ccc(C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [4-(4-fluorobenzoyl)phenyl] 4-ethylthiadiazole-5-carboxylate?
The InChIKey is YSHWSGSMLQGJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O3S/c1-2-15-17(25-21-20-15)18(23)24-14-9-5-12(6-10-14)16(22)11-3-7-13(19)8-4-11/h3-10H,2H2,1H3.
What are the key properties of [4-(4-fluorobenzoyl)phenyl] 4-ethylthiadiazole-5-carboxylate?
[4-(4-fluorobenzoyl)phenyl] 4-ethylthiadiazole-5-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorobenzoyl)phenyl] 4-ethylthiadiazole-5-carboxylate is sourced from PubChem (CID 9192505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).